4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide

C19H21ClN2O4S — CID 121414639

IUPAC4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide
SMILESCCc1ccc(N(C2CCCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-2-14-7-9-16(10-8-14)21(15-5-3-4-6-15)27(25,26)17-11-12-18(20)19(13-17)22(23)24/h7-13,15H,2-6H2,1H3
InChIKeyFRTWVCQORGRWQD-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.95
Rot. Bonds6

About 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide

4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 121414639) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide
PubChem CID121414639
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide
SMILESCCc1ccc(N(C2CCCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-2-14-7-9-16(10-8-14)21(15-5-3-4-6-15)27(25,26)17-11-12-18(20)19(13-17)22(23)24/h7-13,15H,2-6H2,1H3
InChIKeyFRTWVCQORGRWQD-UHFFFAOYSA-N
XLogP4.95
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide (CID 121414639) is 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide is CCc1ccc(N(C2CCCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is FRTWVCQORGRWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-2-14-7-9-16(10-8-14)21(15-5-3-4-6-15)27(25,26)17-11-12-18(20)19(13-17)22(23)24/h7-13,15H,2-6H2,1H3.
What are the key properties of 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide?
4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 408.91 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopentyl-N-(4-ethylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121414639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).