3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C13H16ClN3O2S2 — CID 62057704

IUPAC3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1csc(CCNS(=O)(=O)c2cc(N)c(C)c(Cl)c2)n1
InChIInChI=1S/C13H16ClN3O2S2/c1-8-7-20-13(17-8)3-4-16-21(18,19)10-5-11(14)9(2)12(15)6-10/h5-7,16H,3-4,15H2,1-2H3
InChIKeySQCCHQSZZZKSSA-UHFFFAOYSA-N
MW345.88 g/mol
LogP2.52
Rot. Bonds5

About 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 62057704) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID62057704
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1csc(CCNS(=O)(=O)c2cc(N)c(C)c(Cl)c2)n1
InChIInChI=1S/C13H16ClN3O2S2/c1-8-7-20-13(17-8)3-4-16-21(18,19)10-5-11(14)9(2)12(15)6-10/h5-7,16H,3-4,15H2,1-2H3
InChIKeySQCCHQSZZZKSSA-UHFFFAOYSA-N
XLogP2.52
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 62057704) is 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is Cc1csc(CCNS(=O)(=O)c2cc(N)c(C)c(Cl)c2)n1.
What is the InChIKey of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is SQCCHQSZZZKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-8-7-20-13(17-8)3-4-16-21(18,19)10-5-11(14)9(2)12(15)6-10/h5-7,16H,3-4,15H2,1-2H3.
What are the key properties of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 345.88 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 62057704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).