3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide

C15H13ClN2O2S — CID 60844800

IUPAC3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClN2O2S/c16-13-6-8-14(9-7-13)18-21(19,20)15-5-1-3-12(11-15)4-2-10-17/h1,3,5-9,11,18H,10,17H2
InChIKeyOOEOKCONBIQYLE-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.45
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 60844800) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID60844800
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClN2O2S/c16-13-6-8-14(9-7-13)18-21(19,20)15-5-1-3-12(11-15)4-2-10-17/h1,3,5-9,11,18H,10,17H2
InChIKeyOOEOKCONBIQYLE-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
CID 3825437
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466672
N-(4-chlorophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106060719
3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106217883
N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide
CID 60814453
N-[3-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60813110

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide (CID 60844800) is 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide is NCC#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is OOEOKCONBIQYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-13-6-8-14(9-7-13)18-21(19,20)15-5-1-3-12(11-15)4-2-10-17/h1,3,5-9,11,18H,10,17H2.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 60844800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).