2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide

C16H22ClN5O3S2 — CID 56578163

IUPAC2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCCn1c(CCNC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C16H22ClN5O3S2/c1-4-22-14(19-20-16(22)26)7-8-18-15(23)12-9-11(5-6-13(12)17)27(24,25)21-10(2)3/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,18,23)(H,20,26)
InChIKeyHJHCOUNDGPWXIO-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.27
Rot. Bonds8

About 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide

2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide (PubChem CID 56578163) has the molecular formula C16H22ClN5O3S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
PubChem CID56578163
Molecular FormulaC16H22ClN5O3S2
Molecular Weight431.97 g/mol
Exact Mass431.09
IUPAC Name2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCCn1c(CCNC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C16H22ClN5O3S2/c1-4-22-14(19-20-16(22)26)7-8-18-15(23)12-9-11(5-6-13(12)17)27(24,25)21-10(2)3/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,18,23)(H,20,26)
InChIKeyHJHCOUNDGPWXIO-UHFFFAOYSA-N
XLogP2.27
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 56562583
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 56562265
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
2-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 46532724
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
2-chloro-N-[2-(ethylamino)-2-oxoethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55406988
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55505479
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 56803252

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide (CID 56578163) is 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide is CCn1c(CCNC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)n[nH]c1=S.
What is the InChIKey of 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is HJHCOUNDGPWXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3S2/c1-4-22-14(19-20-16(22)26)7-8-18-15(23)12-9-11(5-6-13(12)17)27(24,25)21-10(2)3/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,18,23)(H,20,26).
What are the key properties of 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide?
2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 431.97 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 56578163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).