4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide

C30H28ClN5O5S2 — CID 22730080

IUPAC4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2(Sc3ccccc3)CCNCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C30H28ClN5O5S2/c31-23-10-12-26(33-19-23)21-6-8-22(9-7-21)29(37)35-43(40,41)25-11-13-27(28(18-25)36(38)39)34-20-30(14-16-32-17-15-30)42-24-4-2-1-3-5-24/h1-13,18-19,32,34H,14-17,20H2,(H,35,37)
InChIKeyMONHMQUSRVYADC-UHFFFAOYSA-N
MW638.17 g/mol
LogP5.76
Rot. Bonds10

About 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide

4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide (PubChem CID 22730080) has the molecular formula C30H28ClN5O5S2 and a molecular weight of 638.17 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide
PubChem CID22730080
Molecular FormulaC30H28ClN5O5S2
Molecular Weight638.17 g/mol
Exact Mass637.12
IUPAC Name4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2(Sc3ccccc3)CCNCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C30H28ClN5O5S2/c31-23-10-12-26(33-19-23)21-6-8-22(9-7-21)29(37)35-43(40,41)25-11-13-27(28(18-25)36(38)39)34-20-30(14-16-32-17-15-30)42-24-4-2-1-3-5-24/h1-13,18-19,32,34H,14-17,20H2,(H,35,37)
InChIKeyMONHMQUSRVYADC-UHFFFAOYSA-N
XLogP5.76
TPSA143.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 55.76
H-Bond Donors ≤ 53
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

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N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
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N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
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N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672
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CID 22730498
N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide
CID 156699801
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
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4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238340
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
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4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide (CID 22730080) is 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCC2(Sc3ccccc3)CCNCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide?
The InChIKey is MONHMQUSRVYADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O5S2/c31-23-10-12-26(33-19-23)21-6-8-22(9-7-21)29(37)35-43(40,41)25-11-13-27(28(18-25)36(38)39)34-20-30(14-16-32-17-15-30)42-24-4-2-1-3-5-24/h1-13,18-19,32,34H,14-17,20H2,(H,35,37).
What are the key properties of 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide?
4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide has a molecular weight of 638.17 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 22730080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).