3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide

C14H18ClN5O3S2 — CID 56543673

IUPAC3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CCNS(=O)(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C14H18ClN5O3S2/c1-20-12(18-19-14(20)24)6-8-16-13(21)7-9-17-25(22,23)11-5-3-2-4-10(11)15/h2-5,17H,6-9H2,1H3,(H,16,21)(H,19,24)
InChIKeyGSIMJJIUXXHLPU-UHFFFAOYSA-N
MW403.92 g/mol
LogP1.16
Rot. Bonds8

About 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide

3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 56543673) has the molecular formula C14H18ClN5O3S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID56543673
Molecular FormulaC14H18ClN5O3S2
Molecular Weight403.92 g/mol
Exact Mass403.05
IUPAC Name3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CCNS(=O)(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C14H18ClN5O3S2/c1-20-12(18-19-14(20)24)6-8-16-13(21)7-9-17-25(22,23)11-5-3-2-4-10(11)15/h2-5,17H,6-9H2,1H3,(H,16,21)(H,19,24)
InChIKeyGSIMJJIUXXHLPU-UHFFFAOYSA-N
XLogP1.16
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 51.16
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

3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
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CID 56578329
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
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N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-chlorophenyl)sulfonylamino]propanamide
CID 39302121
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
2-chloro-N-[3-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
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3-[(2-chlorophenyl)sulfonylamino]-N-(5-methyl-2-pyridinyl)propanamide
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3-[(2-chlorophenyl)sulfonylamino]-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide
CID 55658112
2-chloro-N-[2-(1-methylbenzimidazol-2-yl)ethyl]benzenesulfonamide
CID 110712008
3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
3-[(2-chlorophenyl)sulfonylamino]-N-(thiophen-3-ylmethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (CID 56543673) is 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1c(CCNC(=O)CCNS(=O)(=O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is GSIMJJIUXXHLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3S2/c1-20-12(18-19-14(20)24)6-8-16-13(21)7-9-17-25(22,23)11-5-3-2-4-10(11)15/h2-5,17H,6-9H2,1H3,(H,16,21)(H,19,24).
What are the key properties of 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 403.92 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 56543673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).