4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide

C16H15ClN2O4S — CID 55565443

IUPAC4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H15ClN2O4S/c17-13-8-9-15(14(10-13)19(20)21)24(22,23)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2
InChIKeyDGCFPRBMKOZBRF-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.68
Rot. Bonds6

About 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide

4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 55565443) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID55565443
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H15ClN2O4S/c17-13-8-9-15(14(10-13)19(20)21)24(22,23)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2
InChIKeyDGCFPRBMKOZBRF-UHFFFAOYSA-N
XLogP3.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N-[(S)-cyclopropyl(phenyl)methyl]benzenesulfonamide
CID 30037407
methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 95975412
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-[(S)-cyclopropyl(phenyl)methyl]-6-nitropyridine-3-sulfonamide
CID 95342733
4-chloro-N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228765
N-[(S)-cyclopropyl(phenyl)methyl]methanesulfonamide
CID 94197122
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide (CID 55565443) is 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is DGCFPRBMKOZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c17-13-8-9-15(14(10-13)19(20)21)24(22,23)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2.
What are the key properties of 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide?
4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 366.83 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55565443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).