2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C34H32Cl2N12O6S2 — CID 158376794

IUPAC2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C17H15ClN6O4S.C17H17ClN6O2S/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26;1-20-27(25,26)15-8-3-2-7-14(15)23-16-13(18)10-21-17(24-16)22-12-6-4-5-11(19)9-12/h2-10,19H,1H3,(H2,20,21,22,23);2-10,20H,19H2,1H3,(H2,21,22,23,24)
InChIKeyGVHMFASGPRDMIW-UHFFFAOYSA-N
MW839.75 g/mol
LogP6.54
Rot. Bonds13

About 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 158376794) has the molecular formula C34H32Cl2N12O6S2 and a molecular weight of 839.75 g/mol. Its IUPAC name is 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID158376794
Molecular FormulaC34H32Cl2N12O6S2
Molecular Weight839.75 g/mol
Exact Mass838.14
IUPAC Name2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C17H15ClN6O4S.C17H17ClN6O2S/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26;1-20-27(25,26)15-8-3-2-7-14(15)23-16-13(18)10-21-17(24-16)22-12-6-4-5-11(19)9-12/h2-10,19H,1H3,(H2,20,21,22,23);2-10,20H,19H2,1H3,(H2,21,22,23,24)
InChIKeyGVHMFASGPRDMIW-UHFFFAOYSA-N
XLogP6.54
TPSA261.18 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500839.75
LogP ≤ 56.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-((5-chloro-2-((4-(methyl(1-methylpiperidin-4-yl)amino)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide
CID 66576947
2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 70685611
5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 154638110
N-{3-[(2,5-Dichloropyrimidin-4-yl)amino]phenyl}-3-nitrobenzenesulfonamide
CID 57961833
2-((2-((3-aminophenyl)amino)-5-chloropyrimidin-4-yl)amino)-N-methyl benzenesulfonamide
CID 67467131
5-chloro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67467922
2-((5-chloro-2-((3-nitrophenyl)amino)pyrimidin-4-yl)amino)-N-methyl benzenesulfonamide
CID 67468376
2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide
CID 70957817
3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 118514069
2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
CID 118514270
2-[[[5-Chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 123696345
N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 140608976

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 158376794) is 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is GVHMFASGPRDMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S.C17H17ClN6O2S/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26;1-20-27(25,26)15-8-3-2-7-14(15)23-16-13(18)10-21-17(24-16)22-12-6-4-5-11(19)9-12/h2-10,19H,1H3,(H2,20,21,22,23);2-10,20H,19H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 839.75 g/mol, XLogP of 6.54, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 158376794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).