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

C12H13ClFN3O2S2 — CID 81450678

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
SMILESCc1csc(CNS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)n1
InChIInChI=1S/C12H13ClFN3O2S2/c1-7-6-20-11(17-7)5-16-21(18,19)9-2-8(4-15)12(13)10(14)3-9/h2-3,6,16H,4-5,15H2,1H3
InChIKeyDCDADMNQAJCNSB-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.18
Rot. Bonds5

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

3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide (PubChem CID 81450678) has the molecular formula C12H13ClFN3O2S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
PubChem CID81450678
Molecular FormulaC12H13ClFN3O2S2
Molecular Weight349.84 g/mol
Exact Mass349.01
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
SMILESCc1csc(CNS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)n1
InChIInChI=1S/C12H13ClFN3O2S2/c1-7-6-20-11(17-7)5-16-21(18,19)9-2-8(4-15)12(13)10(14)3-9/h2-3,6,16H,4-5,15H2,1H3
InChIKeyDCDADMNQAJCNSB-UHFFFAOYSA-N
XLogP2.18
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 81458041
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
6-amino-5-chloro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-3-sulfonamide
CID 64601874
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
5-amino-2-ethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61126239
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
2,5-dichloro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 47137013
5-chloro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 64608654
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016
2-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 107089983

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide (CID 81450678) is 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide is Cc1csc(CNS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)n1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is DCDADMNQAJCNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S2/c1-7-6-20-11(17-7)5-16-21(18,19)9-2-8(4-15)12(13)10(14)3-9/h2-3,6,16H,4-5,15H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 81450678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).