4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide

C15H25ClN2O2S — CID 106046336

IUPAC4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CCC)ccc1Cl
InChIInChI=1S/C15H25ClN2O2S/c1-4-6-12(3)18-21(19,20)14-7-8-15(16)13(10-14)11-17-9-5-2/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3
InChIKeyNRJACBQYQHFPKP-UHFFFAOYSA-N
MW332.90 g/mol
LogP3.31
Rot. Bonds9

About 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide

4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 106046336) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
PubChem CID106046336
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Name4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CCC)ccc1Cl
InChIInChI=1S/C15H25ClN2O2S/c1-4-6-12(3)18-21(19,20)14-7-8-15(16)13(10-14)11-17-9-5-2/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3
InChIKeyNRJACBQYQHFPKP-UHFFFAOYSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114132275
3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046576
4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106079126
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide (CID 106046336) is 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cc(S(=O)(=O)NC(C)CCC)ccc1Cl.
What is the InChIKey of 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is NRJACBQYQHFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2S/c1-4-6-12(3)18-21(19,20)14-7-8-15(16)13(10-14)11-17-9-5-2/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3.
What are the key properties of 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 332.90 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106046336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).