3-pent-1-ynylbenzenesulfonamide

C11H13NO2S — CID 166976243

IUPAC3-pent-1-ynylbenzenesulfonamide
SMILESCCCC#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H13NO2S/c1-2-3-4-6-10-7-5-8-11(9-10)15(12,13)14/h5,7-9H,2-3H2,1H3,(H2,12,13,14)
InChIKeyDHESOMUZXWHRKJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.49
Rot. Bonds2

About 3-pent-1-ynylbenzenesulfonamide

3-pent-1-ynylbenzenesulfonamide (PubChem CID 166976243) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-pent-1-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-pent-1-ynylbenzenesulfonamide
PubChem CID166976243
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-pent-1-ynylbenzenesulfonamide
SMILESCCCC#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H13NO2S/c1-2-3-4-6-10-7-5-8-11(9-10)15(12,13)14/h5,7-9H,2-3H2,1H3,(H2,12,13,14)
InChIKeyDHESOMUZXWHRKJ-UHFFFAOYSA-N
XLogP1.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-pent-1-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-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
(3-pent-1-ynylphenyl)methanol
CID 11159609
1-pent-1-ynyl-3-phenylbenzene
CID 177471629
benzene-1,3-disulfonamide
CID 3090044
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
1-methyl-3-(3-pent-1-ynylphenyl)benzene
CID 123340302
1-butyl-3-pent-1-ynylbenzene
CID 145057791

Frequently Asked Questions

What is the IUPAC name of 3-pent-1-ynylbenzenesulfonamide?
The IUPAC name of 3-pent-1-ynylbenzenesulfonamide (CID 166976243) is 3-pent-1-ynylbenzenesulfonamide.
What is the SMILES notation for 3-pent-1-ynylbenzenesulfonamide?
The canonical SMILES for 3-pent-1-ynylbenzenesulfonamide is CCCC#Cc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-pent-1-ynylbenzenesulfonamide?
The InChIKey is DHESOMUZXWHRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-3-4-6-10-7-5-8-11(9-10)15(12,13)14/h5,7-9H,2-3H2,1H3,(H2,12,13,14).
What are the key properties of 3-pent-1-ynylbenzenesulfonamide?
3-pent-1-ynylbenzenesulfonamide has a molecular weight of 223.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-1-ynylbenzenesulfonamide is sourced from PubChem (CID 166976243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).