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

C13H16ClN3O2S2 — CID 107091430

IUPAC4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(CN)c(Cl)c2)cs1
InChIInChI=1S/C13H16ClN3O2S2/c1-9-16-11(8-20-9)7-17(2)21(18,19)12-4-3-10(6-15)13(14)5-12/h3-5,8H,6-7,15H2,1-2H3
InChIKeyLFAWGCGFTWIYAL-UHFFFAOYSA-N
MW345.88 g/mol
LogP2.38
Rot. Bonds5

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

4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 107091430) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID107091430
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(CN)c(Cl)c2)cs1
InChIInChI=1S/C13H16ClN3O2S2/c1-9-16-11(8-20-9)7-17(2)21(18,19)12-4-3-10(6-15)13(14)5-12/h3-5,8H,6-7,15H2,1-2H3
InChIKeyLFAWGCGFTWIYAL-UHFFFAOYSA-N
XLogP2.38
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide
CID 107091417
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110718209
2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 80698264
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
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80735745
4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 47959380
3-chloro-4-(hydroxymethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 107090790
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955
4-bromo-2-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 116528525
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107090630

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 107091430) is 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(CN)c(Cl)c2)cs1.
What is the InChIKey of 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is LFAWGCGFTWIYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-9-16-11(8-20-9)7-17(2)21(18,19)12-4-3-10(6-15)13(14)5-12/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 345.88 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 107091430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).