2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide

C14H18ClNO3S — CID 60823191

IUPAC2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C#CCCO)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-11(2)16(3)20(18,19)14-8-7-12(10-13(14)15)6-4-5-9-17/h7-8,10-11,17H,5,9H2,1-3H3
InChIKeyNRTZQJMEZTZNDF-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.10
Rot. Bonds4

About 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide

2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 60823191) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID60823191
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C#CCCO)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-11(2)16(3)20(18,19)14-8-7-12(10-13(14)15)6-4-5-9-17/h7-8,10-11,17H,5,9H2,1-3H3
InChIKeyNRTZQJMEZTZNDF-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide 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-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986925
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823053
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
2-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60824580
N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 60845648

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 60823191) is 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(C#CCCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NRTZQJMEZTZNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-11(2)16(3)20(18,19)14-8-7-12(10-13(14)15)6-4-5-9-17/h7-8,10-11,17H,5,9H2,1-3H3.
What are the key properties of 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 315.82 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60823191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).