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

C13H16ClNO3S — CID 60823479

IUPAC2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-3-15(4-2)19(17,18)13-8-7-11(6-5-9-16)10-12(13)14/h7-8,10,16H,3-4,9H2,1-2H3
InChIKeyYKLKBRRKUYTYOS-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.71
Rot. Bonds4

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

2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 60823479) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID60823479
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-3-15(4-2)19(17,18)13-8-7-11(6-5-9-16)10-12(13)14/h7-8,10,16H,3-4,9H2,1-2H3
InChIKeyYKLKBRRKUYTYOS-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.71
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-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
CID 113224293
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
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-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]acetamide
CID 103103904
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 60823479) is 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is YKLKBRRKUYTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-3-15(4-2)19(17,18)13-8-7-11(6-5-9-16)10-12(13)14/h7-8,10,16H,3-4,9H2,1-2H3.
What are the key properties of 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 301.80 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60823479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).