N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C119H130ClN27O22S2 — CID 158745950

About N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 158745950) has the molecular formula C119H130ClN27O22S2 and a molecular weight of 2390.10 g/mol. Its IUPAC name is N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 158745950
• Molecular Formula: C119H130ClN27O22S2
• Molecular Weight: 2390.10 g/mol
• Exact Mass: 2387.90
• IUPAC Name: N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)c2ccc(N=C(N)N)cc2)CC1.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(N)cc4)n3)cc2)CC1.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)n3)cc2)CC1.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)CC1.CC(=O)c1ccc([N+](=O)[O-])cc1.CN(C)C=CC(=O)c1ccc([N+](=O)[O-])cc1.COC(OC)N(C)C.O=S(=O)(Cl)c1ccccc1
• InChI: InChI=1S/C29H28N6O4S.C23H22N6O4.C23H24N6O2.C14H19N5O2.C11H12N2O3.C8H7NO3.C6H5ClO2S.C5H13NO2/c1-21(36)34-17-19-35(20-18-34)28(37)23-9-11-24(12-10-23)31-29-30-16-15-27(32-29)22-7-13-25(14-8-22)33-40(38,39)26-5-3-2-4-6-26;1-16(30)27-12-14-28(15-13-27)22(31)18-2-6-19(7-3-18)25-23-24-11-10-21(26-23)17-4-8-20(9-5-17)29(32)33;1-16(30)28-12-14-29(15-13-28)22(31)18-4-8-20(9-5-18)26-23-25-11-10-21(27-23)17-2-6-19(24)7-3-17;1-10(20)18-6-8-19(9-7-18)13(21)11-2-4-12(5-3-11)17-14(15)16;1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16;1-6(10)7-2-4-8(5-3-7)9(11)12;7-10(8,9)6-4-2-1-3-5-6;1-6(2)5(7-3)8-4/h2-16,33H,17-20H2,1H3,(H,30,31,32);2-11H,12-15H2,1H3,(H,24,25,26);2-11H,12-15,24H2,1H3,(H,25,26,27);2-5H,6-9H2,1H3,(H4,15,16,17);3-8H,1-2H3;2-5H,1H3;1-5H;5H,1-4H3
• InChIKey: IMWRUOYSRJVWNP-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 635.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2390.10
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 158745950) is N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(N=C(N)N)cc2)CC1.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(N)cc4)n3)cc2)CC1.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)n3)cc2)CC1.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)CC1.CC(=O)c1ccc([N+](=O)[O-])cc1.CN(C)C=CC(=O)c1ccc([N+](=O)[O-])cc1.COC(OC)N(C)C.O=S(=O)(Cl)c1ccccc1.

What is the InChIKey of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is IMWRUOYSRJVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S.C23H22N6O4.C23H24N6O2.C14H19N5O2.C11H12N2O3.C8H7NO3.C6H5ClO2S.C5H13NO2/c1-21(36)34-17-19-35(20-18-34)28(37)23-9-11-24(12-10-23)31-29-30-16-15-27(32-29)22-7-13-25(14-8-22)33-40(38,39)26-5-3-2-4-6-26;1-16(30)27-12-14-28(15-13-27)22(31)18-2-6-19(7-3-18)25-23-24-11-10-21(26-23)17-4-8-20(9-5-17)29(32)33;1-16(30)28-12-14-29(15-13-28)22(31)18-4-8-20(9-5-18)26-23-25-11-10-21(27-23)17-2-6-19(24)7-3-17;1-10(20)18-6-8-19(9-7-18)13(21)11-2-4-12(5-3-11)17-14(15)16;1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16;1-6(10)7-2-4-8(5-3-7)9(11)12;7-10(8,9)6-4-2-1-3-5-6;1-6(2)5(7-3)8-4/h2-16,33H,17-20H2,1H3,(H,30,31,32);2-11H,12-15H2,1H3,(H,24,25,26);2-11H,12-15,24H2,1H3,(H,25,26,27);2-5H,6-9H2,1H3,(H4,15,16,17);3-8H,1-2H3;2-5H,1H3;1-5H;5H,1-4H3.

What are the key properties of N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?

N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 2390.10 g/mol, XLogP of 15.15, 28 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]benzenesulfonamide;2-[4-(4-acetylpiperazine-1-carbonyl)phenyl]guanidine;1-[4-[4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone;benzenesulfonyl chloride;1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one;1-(4-nitrophenyl)ethanone;1-[4-[4-[[4-(4-nitrophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158745950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).