3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide

C16H22ClN3O5S — CID 86949455

IUPAC3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N[C@H](C(=O)N2CCCC2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClN3O5S/c1-10(2)15(16(21)19-6-4-5-7-19)18-26(24,25)12-8-13(17)11(3)14(9-12)20(22)23/h8-10,15,18H,4-7H2,1-3H3/t15-/m0/s1
InChIKeyWSIBEGZBMDZVMY-HNNXBMFYSA-N
MW403.89 g/mol
LogP2.48
Rot. Bonds6

About 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide

3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide (PubChem CID 86949455) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
PubChem CID86949455
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Name3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N[C@H](C(=O)N2CCCC2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClN3O5S/c1-10(2)15(16(21)19-6-4-5-7-19)18-26(24,25)12-8-13(17)11(3)14(9-12)20(22)23/h8-10,15,18H,4-7H2,1-3H3/t15-/m0/s1
InChIKeyWSIBEGZBMDZVMY-HNNXBMFYSA-N
XLogP2.48
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
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'}

Analyze 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
4-chloro-N-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzenesulfonamide
CID 3989037
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 55508645
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide (CID 86949455) is 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N[C@H](C(=O)N2CCCC2)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide?
The InChIKey is WSIBEGZBMDZVMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClN3O5S/c1-10(2)15(16(21)19-6-4-5-7-19)18-26(24,25)12-8-13(17)11(3)14(9-12)20(22)23/h8-10,15,18H,4-7H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide?
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide has a molecular weight of 403.89 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 86949455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).