2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide

C15H20ClNO3S — CID 60823041

IUPAC2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-3-9-17(10-4-2)21(19,20)15-8-7-13(6-5-11-18)12-14(15)16/h7-8,12,18H,3-4,9-11H2,1-2H3
InChIKeyLGGGZEQYRJCWKI-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.49
Rot. Bonds6

About 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide

2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide (PubChem CID 60823041) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
PubChem CID60823041
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-3-9-17(10-4-2)21(19,20)15-8-7-13(6-5-11-18)12-14(15)16/h7-8,12,18H,3-4,9-11H2,1-2H3
InChIKeyLGGGZEQYRJCWKI-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055
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
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
2-[(2-chloro-4-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103989150
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide (CID 60823041) is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide?
The InChIKey is LGGGZEQYRJCWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-3-9-17(10-4-2)21(19,20)15-8-7-13(6-5-11-18)12-14(15)16/h7-8,12,18H,3-4,9-11H2,1-2H3.
What are the key properties of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide?
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide has a molecular weight of 329.85 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 60823041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).