N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

C20H29N7O4S — CID 23490287

IUPACN,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN1CCN(c2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N7O4S/c1-4-24-11-13-25(14-12-24)20-18(27(28)29)19(21-15-22-20)23-16-7-9-17(10-8-16)32(30,31)26(5-2)6-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22,23)
InChIKeyBNOIOSYVLOZVPX-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.30
Rot. Bonds9

About N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 23490287) has the molecular formula C20H29N7O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID23490287
Molecular FormulaC20H29N7O4S
Molecular Weight463.56 g/mol
Exact Mass463.20
IUPAC NameN,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN1CCN(c2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N7O4S/c1-4-24-11-13-25(14-12-24)20-18(27(28)29)19(21-15-22-20)23-16-7-9-17(10-8-16)32(30,31)26(5-2)6-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22,23)
InChIKeyBNOIOSYVLOZVPX-UHFFFAOYSA-N
XLogP2.30
TPSA124.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
CID 22527923
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19138203
2-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23490289
N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22526179
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (CID 23490287) is N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is CCN1CCN(c2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is BNOIOSYVLOZVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4S/c1-4-24-11-13-25(14-12-24)20-18(27(28)29)19(21-15-22-20)23-16-7-9-17(10-8-16)32(30,31)26(5-2)6-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22,23).
What are the key properties of N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23490287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).