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

C12H13ClFN3O2S2 — CID 61114334

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncc(CN(C)S(=O)(=O)c2cc(N)c(F)cc2Cl)s1
InChIInChI=1S/C12H13ClFN3O2S2/c1-7-16-5-8(20-7)6-17(2)21(18,19)12-4-11(15)10(14)3-9(12)13/h3-5H,6,15H2,1-2H3
InChIKeyARPCLLSUWWVZLB-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.65
Rot. Bonds4

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

5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 61114334) has the molecular formula C12H13ClFN3O2S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID61114334
Molecular FormulaC12H13ClFN3O2S2
Molecular Weight349.84 g/mol
Exact Mass349.01
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncc(CN(C)S(=O)(=O)c2cc(N)c(F)cc2Cl)s1
InChIInChI=1S/C12H13ClFN3O2S2/c1-7-16-5-8(20-7)6-17(2)21(18,19)12-4-11(15)10(14)3-9(12)13/h3-5H,6,15H2,1-2H3
InChIKeyARPCLLSUWWVZLB-UHFFFAOYSA-N
XLogP2.65
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61111716
2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61113951
5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 61113797
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 61125967
2,5-dibromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61067597
5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63727471
5-amino-2,4-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843262
5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 61113694
4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 65481998
5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985232
2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]acetic acid
CID 60951190
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 61114334) is 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is Cc1ncc(CN(C)S(=O)(=O)c2cc(N)c(F)cc2Cl)s1.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is ARPCLLSUWWVZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S2/c1-7-16-5-8(20-7)6-17(2)21(18,19)12-4-11(15)10(14)3-9(12)13/h3-5H,6,15H2,1-2H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61114334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).