N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide

C13H16ClN3O2S2 — CID 60981950

IUPACN-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide
SMILESCCc1ncc(CNc2ccc(NS(C)(=O)=O)c(Cl)c2)s1
InChIInChI=1S/C13H16ClN3O2S2/c1-3-13-16-8-10(20-13)7-15-9-4-5-12(11(14)6-9)17-21(2,18)19/h4-6,8,15,17H,3,7H2,1-2H3
InChIKeyCCJVYPXLDQKNID-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.34
Rot. Bonds6

About N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide

N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 60981950) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide
PubChem CID60981950
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC NameN-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide
SMILESCCc1ncc(CNc2ccc(NS(C)(=O)=O)c(Cl)c2)s1
InChIInChI=1S/C13H16ClN3O2S2/c1-3-13-16-8-10(20-13)7-15-9-4-5-12(11(14)6-9)17-21(2,18)19/h4-6,8,15,17H,3,7H2,1-2H3
InChIKeyCCJVYPXLDQKNID-UHFFFAOYSA-N
XLogP3.34
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide (CID 60981950) is N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide is CCc1ncc(CNc2ccc(NS(C)(=O)=O)c(Cl)c2)s1.
What is the InChIKey of N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is CCJVYPXLDQKNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-3-13-16-8-10(20-13)7-15-9-4-5-12(11(14)6-9)17-21(2,18)19/h4-6,8,15,17H,3,7H2,1-2H3.
What are the key properties of N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide?
N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 345.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 60981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).