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

C17H17ClN2O5S — CID 55566129

IUPAC4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClN2O5S/c1-25-15-7-2-12(3-8-15)11-19(14-5-6-14)26(23,24)17-9-4-13(18)10-16(17)20(21)22/h2-4,7-10,14H,5-6,11H2,1H3
InChIKeyIVFSLBZAASTLLM-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.61
Rot. Bonds7

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

4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 55566129) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID55566129
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClN2O5S/c1-25-15-7-2-12(3-8-15)11-19(14-5-6-14)26(23,24)17-9-4-13(18)10-16(17)20(21)22/h2-4,7-10,14H,5-6,11H2,1H3
InChIKeyIVFSLBZAASTLLM-UHFFFAOYSA-N
XLogP3.61
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
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 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-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

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 37499780
3,5-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 27664683
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (CID 55566129) is 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is COc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is IVFSLBZAASTLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-25-15-7-2-12(3-8-15)11-19(14-5-6-14)26(23,24)17-9-4-13(18)10-16(17)20(21)22/h2-4,7-10,14H,5-6,11H2,1H3.
What are the key properties of 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 396.85 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55566129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).