N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide

C18H19N5O3S3 — CID 56547069

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H19N5O3S3/c24-17(19-11-16-21-22-18(27)23(16)13-5-6-13)12-3-7-15(8-4-12)29(25,26)20-10-14-2-1-9-28-14/h1-4,7-9,13,20H,5-6,10-11H2,(H,19,24)(H,22,27)
InChIKeyFNQWVVRAJMPZEE-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.75
Rot. Bonds8

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide (PubChem CID 56547069) has the molecular formula C18H19N5O3S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
PubChem CID56547069
Molecular FormulaC18H19N5O3S3
Molecular Weight449.58 g/mol
Exact Mass449.07
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H19N5O3S3/c24-17(19-11-16-21-22-18(27)23(16)13-5-6-13)12-3-7-15(8-4-12)29(25,26)20-10-14-2-1-9-28-14/h1-4,7-9,13,20H,5-6,10-11H2,(H,19,24)(H,22,27)
InChIKeyFNQWVVRAJMPZEE-UHFFFAOYSA-N
XLogP2.75
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56576214
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
N-cyclohexyl-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 3228850
5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
CID 56576475
1-[4-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354937
N-[2-(ethylamino)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119505533
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 56537599
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
4-(thiophen-2-ylmethylsulfamoyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 47082947
N-ethoxy-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 60597755
N-[(1S,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428510

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide (CID 56547069) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(S(=O)(=O)NCc2cccs2)cc1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
The InChIKey is FNQWVVRAJMPZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S3/c24-17(19-11-16-21-22-18(27)23(16)13-5-6-13)12-3-7-15(8-4-12)29(25,26)20-10-14-2-1-9-28-14/h1-4,7-9,13,20H,5-6,10-11H2,(H,19,24)(H,22,27).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide has a molecular weight of 449.58 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 56547069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).