3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C11H13ClN4O2S — CID 64517446

IUPAC3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H13ClN4O2S/c1-8-9(12)4-3-5-10(8)19(17,18)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyBKMDBIKMUGJDFD-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.59
Rot. Bonds4

About 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64517446) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64517446
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H13ClN4O2S/c1-8-9(12)4-3-5-10(8)19(17,18)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyBKMDBIKMUGJDFD-UHFFFAOYSA-N
XLogP1.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64517446) is 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is BKMDBIKMUGJDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-8-9(12)4-3-5-10(8)19(17,18)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 300.77 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64517446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).