4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C30H36N4O5S2 — CID 15991562

IUPAC4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)
InChIKeyFQHHQKOASLDQEQ-UHFFFAOYSA-N
MW596.78 g/mol
LogP6.32
Rot. Bonds10

About 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 15991562) has the molecular formula C30H36N4O5S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID15991562
Molecular FormulaC30H36N4O5S2
Molecular Weight596.78 g/mol
Exact Mass596.21
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)
InChIKeyFQHHQKOASLDQEQ-UHFFFAOYSA-N
XLogP6.32
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-(4-((4'-Chloro(1,1'-biphenyl)-2-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrophenyl)sulfonyl)benzamide
CID 11228183
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11556440
N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]-4-{4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl}benzamide
CID 16109068
N-Benylpiperazine derivative, 23d
CID 16109091
N-Benylpiperazine derivative, 23f
CID 16109092
N-Benylpiperazine derivative, 23h
CID 16109093
N-Benylpiperazine derivative, 23i
CID 16109094
N-Benylpiperazine derivative, 23o
CID 16109097
N-Benylpiperazine derivative, 23q
CID 16109098
N-Benylpiperazine derivative, 23r
CID 16109099
N-Benylpiperazine derivative, 23e
CID 16109157
N-Benylpiperazine derivative, 23g
CID 16109158

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 15991562) is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is FQHHQKOASLDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35).
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 596.78 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 15991562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).