4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide

C11H13ClN4O2S — CID 118711615

IUPAC4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1
InChIInChI=1S/C11H13ClN4O2S/c12-7-1-2-9-8-16(15-14-9)10-3-5-11(6-4-10)19(13,17)18/h3-6,8H,1-2,7H2,(H2,13,17,18)
InChIKeyGDEIKYLBOPJGOR-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.09
Rot. Bonds5

About 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide

4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide (PubChem CID 118711615) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide
PubChem CID118711615
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1
InChIInChI=1S/C11H13ClN4O2S/c12-7-1-2-9-8-16(15-14-9)10-3-5-11(6-4-10)19(13,17)18/h3-6,8H,1-2,7H2,(H2,13,17,18)
InChIKeyGDEIKYLBOPJGOR-UHFFFAOYSA-N
XLogP1.09
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 16729004
CID 16729004
CID 118711623
CID 118711623
CID 134131659
CID 134131659
CID 44577800
CID 44577800
CID 82198349
CID 82198349
CID 118711612
CID 118711612
CID 118711614
CID 118711614
CID 118711616
CID 118711616
CID 118711624
CID 118711624
CID 118711627
CID 118711627
CID 134149666
CID 134149666
CID 155531889
CID 155531889

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide (CID 118711615) is 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1.
What is the InChIKey of 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is GDEIKYLBOPJGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c12-7-1-2-9-8-16(15-14-9)10-3-5-11(6-4-10)19(13,17)18/h3-6,8H,1-2,7H2,(H2,13,17,18).
What are the key properties of 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide?
4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 300.77 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloropropyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118711615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).