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

C12H16ClN5O2S — CID 63332712

IUPAC3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCc2nncn2C)cc1Cl
InChIInChI=1S/C12H16ClN5O2S/c1-8-10(13)5-9(6-11(8)14)21(19,20)16-4-3-12-17-15-7-18(12)2/h5-7,16H,3-4,14H2,1-2H3
InChIKeyFIOOTVAPGBOZJJ-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.88
Rot. Bonds5

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

3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 63332712) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID63332712
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCc2nncn2C)cc1Cl
InChIInChI=1S/C12H16ClN5O2S/c1-8-10(13)5-9(6-11(8)14)21(19,20)16-4-3-12-17-15-7-18(12)2/h5-7,16H,3-4,14H2,1-2H3
InChIKeyFIOOTVAPGBOZJJ-UHFFFAOYSA-N
XLogP0.88
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 116791657
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-amino-5-chloro-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106413778
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61107120
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62057704

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 63332712) is 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCCc2nncn2C)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is FIOOTVAPGBOZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-8-10(13)5-9(6-11(8)14)21(19,20)16-4-3-12-17-15-7-18(12)2/h5-7,16H,3-4,14H2,1-2H3.
What are the key properties of 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63332712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).