N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

C14H18ClNO3S — CID 60822912

IUPACN-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-3-4-9-16(2)20(18,19)14-8-7-12(6-5-10-17)11-13(14)15/h7-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyFDDHUAXSAKZGPI-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.10
Rot. Bonds5

About N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 60822912) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID60822912
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-3-4-9-16(2)20(18,19)14-8-7-12(6-5-10-17)11-13(14)15/h7-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyFDDHUAXSAKZGPI-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide 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

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986925
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
CID 60846042

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 60822912) is N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is FDDHUAXSAKZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-3-4-9-16(2)20(18,19)14-8-7-12(6-5-10-17)11-13(14)15/h7-8,11,17H,3-4,9-10H2,1-2H3.
What are the key properties of N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 315.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 60822912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).