4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide

C15H25ClN2O2S — CID 106059168

IUPAC4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(Cl)c(CNC(C)C)c1
InChIInChI=1S/C15H25ClN2O2S/c1-11(2)7-8-18-21(19,20)14-5-6-15(16)13(9-14)10-17-12(3)4/h5-6,9,11-12,17-18H,7-8,10H2,1-4H3
InChIKeyRABZXSANMOXHLD-UHFFFAOYSA-N
MW332.90 g/mol
LogP3.16
Rot. Bonds8

About 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide

4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 106059168) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID106059168
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Name4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(Cl)c(CNC(C)C)c1
InChIInChI=1S/C15H25ClN2O2S/c1-11(2)7-8-18-21(19,20)14-5-6-15(16)13(9-14)10-17-12(3)4/h5-6,9,11-12,17-18H,7-8,10H2,1-4H3
InChIKeyRABZXSANMOXHLD-UHFFFAOYSA-N
XLogP3.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091328
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031796
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
4-methoxy-N-(3-methylbutyl)-3-propan-2-ylbenzenesulfonamide
CID 9172687
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106059232
N-[(2-chlorophenyl)methyl]-3-(3-methylbutylsulfamoyl)benzamide
CID 109064737

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 106059168) is 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)CCNS(=O)(=O)c1ccc(Cl)c(CNC(C)C)c1.
What is the InChIKey of 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is RABZXSANMOXHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2S/c1-11(2)7-8-18-21(19,20)14-5-6-15(16)13(9-14)10-17-12(3)4/h5-6,9,11-12,17-18H,7-8,10H2,1-4H3.
What are the key properties of 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 332.90 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 106059168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).