2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide

C26H28ClN3O5S — CID 42697386

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28ClN3O5S/c1-18(2)25(29-36(34,35)21-13-14-23(27)24(17-21)30(32)33)26(31)28-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17-18,22,25,29H,15-16H2,1-2H3,(H,28,31)
InChIKeyRIKCJXLDQFTLCS-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.89
Rot. Bonds11

About 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide

2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide (PubChem CID 42697386) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
PubChem CID42697386
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28ClN3O5S/c1-18(2)25(29-36(34,35)21-13-14-23(27)24(17-21)30(32)33)26(31)28-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17-18,22,25,29H,15-16H2,1-2H3,(H,28,31)
InChIKeyRIKCJXLDQFTLCS-UHFFFAOYSA-N
XLogP4.89
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide (CID 42697386) is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide?
The InChIKey is RIKCJXLDQFTLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-18(2)25(29-36(34,35)21-13-14-23(27)24(17-21)30(32)33)26(31)28-16-15-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17-18,22,25,29H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide?
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide has a molecular weight of 530.05 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide is sourced from PubChem (CID 42697386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).