3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H13Cl2N5O2S — CID 106093525

IUPAC3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(Cl)c(CN)c2Cl)n1
InChIInChI=1S/C11H13Cl2N5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-2-8(12)7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3
InChIKeyAFLJNFKRGYBRGC-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.06
Rot. Bonds5

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

3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106093525) has the molecular formula C11H13Cl2N5O2S and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106093525
Molecular FormulaC11H13Cl2N5O2S
Molecular Weight350.23 g/mol
Exact Mass349.02
IUPAC Name3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(Cl)c(CN)c2Cl)n1
InChIInChI=1S/C11H13Cl2N5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-2-8(12)7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3
InChIKeyAFLJNFKRGYBRGC-UHFFFAOYSA-N
XLogP1.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[1-(2,6-dichlorobenzyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 4768569
2-chloro-4-fluoro-N,5-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 71918617
3-(aminomethyl)-4-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 105890132
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013484
3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013487
3-(aminomethyl)-5-chloro-2-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016346
3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016364
3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106068077
5-(aminomethyl)-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093523
3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093546
3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093587
3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093604

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106093525) is 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2ccc(Cl)c(CN)c2Cl)n1.
What is the InChIKey of 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is AFLJNFKRGYBRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-2-8(12)7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3.
What are the key properties of 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 350.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106093525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).