N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide

C14H18ClNO3S — CID 60823053

IUPACN-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C#CCCO)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-2-3-9-16-20(18,19)14-8-7-12(11-13(14)15)6-4-5-10-17/h7-8,11,16-17H,2-3,5,9-10H2,1H3
InChIKeyKSGJSONFBOZXQZ-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.15
Rot. Bonds6

About N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide

N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide (PubChem CID 60823053) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
PubChem CID60823053
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C#CCCO)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-2-3-9-16-20(18,19)14-8-7-12(11-13(14)15)6-4-5-10-17/h7-8,11,16-17H,2-3,5,9-10H2,1H3
InChIKeyKSGJSONFBOZXQZ-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
2-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60824580
N-butyl-2-chloro-4-methoxybenzenesulfonamide
CID 110758761
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
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-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-ethylacetamide
CID 60845347
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
4-amino-N-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide (CID 60823053) is N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(C#CCCO)cc1Cl.
What is the InChIKey of N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The InChIKey is KSGJSONFBOZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-3-9-16-20(18,19)14-8-7-12(11-13(14)15)6-4-5-10-17/h7-8,11,16-17H,2-3,5,9-10H2,1H3.
What are the key properties of N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide?
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide has a molecular weight of 315.82 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60823053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).