2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C17H22ClN5O3S2 — CID 56562583

IUPAC2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1c(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C17H22ClN5O3S2/c1-2-23-15(20-21-17(23)27)7-8-19-16(24)13-11-12(5-6-14(13)18)28(25,26)22-9-3-4-10-22/h5-6,11H,2-4,7-10H2,1H3,(H,19,24)(H,21,27)
InChIKeyNREVDACMLTUZBL-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.37
Rot. Bonds7

About 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 56562583) has the molecular formula C17H22ClN5O3S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID56562583
Molecular FormulaC17H22ClN5O3S2
Molecular Weight443.98 g/mol
Exact Mass443.09
IUPAC Name2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1c(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C17H22ClN5O3S2/c1-2-23-15(20-21-17(23)27)7-8-19-16(24)13-11-12(5-6-14(13)18)28(25,26)22-9-3-4-10-22/h5-6,11H,2-4,7-10H2,1H3,(H,19,24)(H,21,27)
InChIKeyNREVDACMLTUZBL-UHFFFAOYSA-N
XLogP2.37
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-(propan-2-ylsulfamoyl)benzamide
CID 56578163
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007

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-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 56562583) is 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CCn1c(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)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-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is NREVDACMLTUZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S2/c1-2-23-15(20-21-17(23)27)7-8-19-16(24)13-11-12(5-6-14(13)18)28(25,26)22-9-3-4-10-22/h5-6,11H,2-4,7-10H2,1H3,(H,19,24)(H,21,27).
What are the key properties of 2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 443.98 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 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-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 56562583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).