2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C11H13Cl2N5O2S — CID 80684988

IUPAC2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnc(CCNS(=O)(=O)c2c(N)cc(Cl)cc2Cl)n1
InChIInChI=1S/C11H13Cl2N5O2S/c1-18-6-15-10(17-18)2-3-16-21(19,20)11-8(13)4-7(12)5-9(11)14/h4-6,16H,2-3,14H2,1H3
InChIKeyWMFCKIOGFGBMDU-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.23
Rot. Bonds5

About 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 80684988) has the molecular formula C11H13Cl2N5O2S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID80684988
Molecular FormulaC11H13Cl2N5O2S
Molecular Weight350.23 g/mol
Exact Mass349.02
IUPAC Name2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnc(CCNS(=O)(=O)c2c(N)cc(Cl)cc2Cl)n1
InChIInChI=1S/C11H13Cl2N5O2S/c1-18-6-15-10(17-18)2-3-16-21(19,20)11-8(13)4-7(12)5-9(11)14/h4-6,16H,2-3,14H2,1H3
InChIKeyWMFCKIOGFGBMDU-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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

2-amino-6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 80681368
2-amino-4,6-dichloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 43255854
2-amino-4,6-dichloro-N-(2-methoxyethyl)benzenesulfonamide
CID 43255658
2-amino-4,6-dichloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62636292
5-chloro-6-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 80685568
5-(aminomethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]furan-2-sulfonamide
CID 80686088
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
2-amino-4,6-dichloro-N-prop-2-ynylbenzenesulfonamide
CID 61111383
2-amino-6-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103895
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propylpyrazole-4-sulfonamide
CID 80683751
5-(aminomethyl)-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106073578
5-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 80685161

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 80684988) is 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is Cn1cnc(CCNS(=O)(=O)c2c(N)cc(Cl)cc2Cl)n1.
What is the InChIKey of 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is WMFCKIOGFGBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5O2S/c1-18-6-15-10(17-18)2-3-16-21(19,20)11-8(13)4-7(12)5-9(11)14/h4-6,16H,2-3,14H2,1H3.
What are the key properties of 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 350.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 80684988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).