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

C13H12ClN3O2S2 — CID 80698264

IUPAC2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(C#N)ccc2Cl)cs1
InChIInChI=1S/C13H12ClN3O2S2/c1-9-16-11(8-20-9)7-17(2)21(18,19)13-5-10(6-15)3-4-12(13)14/h3-5,8H,7H2,1-2H3
InChIKeyJTBVYKKYFMGPNB-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.80
Rot. Bonds4

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

2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 80698264) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID80698264
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(C#N)ccc2Cl)cs1
InChIInChI=1S/C13H12ClN3O2S2/c1-9-16-11(8-20-9)7-17(2)21(18,19)13-5-10(6-15)3-4-12(13)14/h3-5,8H,7H2,1-2H3
InChIKeyJTBVYKKYFMGPNB-UHFFFAOYSA-N
XLogP2.80
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 107091430
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 116528525
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 64540970
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
2-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62157082
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 47454541
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80735745
2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110718209
N,4-dimethyl-2-(methylaminomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-3-sulfonamide
CID 102753031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 80698264) is 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2cc(C#N)ccc2Cl)cs1.
What is the InChIKey of 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is JTBVYKKYFMGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-9-16-11(8-20-9)7-17(2)21(18,19)13-5-10(6-15)3-4-12(13)14/h3-5,8H,7H2,1-2H3.
What are the key properties of 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 341.85 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80698264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).