3-chloro-N-pent-3-ynylbenzenesulfonamide

C11H12ClNO2S — CID 115977985

IUPAC3-chloro-N-pent-3-ynylbenzenesulfonamide
SMILESCC#CCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2S/c1-2-3-4-8-13-16(14,15)11-7-5-6-10(12)9-11/h5-7,9,13H,4,8H2,1H3
InChIKeyNMCRMXLGPZCFAR-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.03
Rot. Bonds4

About 3-chloro-N-pent-3-ynylbenzenesulfonamide

3-chloro-N-pent-3-ynylbenzenesulfonamide (PubChem CID 115977985) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-chloro-N-pent-3-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-pent-3-ynylbenzenesulfonamide
PubChem CID115977985
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name3-chloro-N-pent-3-ynylbenzenesulfonamide
SMILESCC#CCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2S/c1-2-3-4-8-13-16(14,15)11-7-5-6-10(12)9-11/h5-7,9,13H,4,8H2,1H3
InChIKeyNMCRMXLGPZCFAR-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-pent-3-ynylbenzenesulfonamide 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

3-N-pent-3-ynylbenzene-1,3-disulfonamide
CID 115978023
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
N-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
3-chloro-N-(5-iodopentyl)benzenesulfonamide
CID 107322870
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110917106
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642717
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
N-[2-(2-bromoethoxy)ethyl]-3-chlorobenzenesulfonamide
CID 114296046

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-pent-3-ynylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-pent-3-ynylbenzenesulfonamide (CID 115977985) is 3-chloro-N-pent-3-ynylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-pent-3-ynylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-pent-3-ynylbenzenesulfonamide is CC#CCCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-pent-3-ynylbenzenesulfonamide?
The InChIKey is NMCRMXLGPZCFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-2-3-4-8-13-16(14,15)11-7-5-6-10(12)9-11/h5-7,9,13H,4,8H2,1H3.
What are the key properties of 3-chloro-N-pent-3-ynylbenzenesulfonamide?
3-chloro-N-pent-3-ynylbenzenesulfonamide has a molecular weight of 257.74 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-pent-3-ynylbenzenesulfonamide is sourced from PubChem (CID 115977985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).