3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide

C11H13ClN2O2S — CID 106223680

IUPAC3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H13ClN2O2S/c1-3-8(4-2)14-17(15,16)9-5-6-10(12)11(13)7-9/h1,5-8,14H,4,13H2,2H3
InChIKeyBUBWXQWCBWPOQW-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.61
Rot. Bonds4

About 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide

3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide (PubChem CID 106223680) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
PubChem CID106223680
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H13ClN2O2S/c1-3-8(4-2)14-17(15,16)9-5-6-10(12)11(13)7-9/h1,5-8,14H,4,13H2,2H3
InChIKeyBUBWXQWCBWPOQW-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160385
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106228919
3,4-dichloro-N-(1-cyanopropyl)benzenesulfonamide
CID 61123449
5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160396
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
3-amino-2,5,6-trimethyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223613
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224172
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide (CID 106223680) is 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide is C#CC(CC)NS(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide?
The InChIKey is BUBWXQWCBWPOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-3-8(4-2)14-17(15,16)9-5-6-10(12)11(13)7-9/h1,5-8,14H,4,13H2,2H3.
What are the key properties of 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide?
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide has a molecular weight of 272.76 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106223680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).