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

C19H25N5O3S2 — CID 56576214

IUPAC4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H25N5O3S2/c25-18(20-13-17-21-22-19(28)24(17)15-7-8-15)14-5-9-16(10-6-14)29(26,27)23-11-3-1-2-4-12-23/h5-6,9-10,15H,1-4,7-8,11-13H2,(H,20,25)(H,22,28)
InChIKeyIAEDLIADXFDWLB-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.77
Rot. Bonds6

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

4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56576214) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56576214
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H25N5O3S2/c25-18(20-13-17-21-22-19(28)24(17)15-7-8-15)14-5-9-16(10-6-14)29(26,27)23-11-3-1-2-4-12-23/h5-6,9-10,15H,1-4,7-8,11-13H2,(H,20,25)(H,22,28)
InChIKeyIAEDLIADXFDWLB-UHFFFAOYSA-N
XLogP2.77
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.77
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

1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 56546734
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 56543657
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 56547069
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4188694
N-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 110446701
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 56576469
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56544084
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56576214) is 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is IAEDLIADXFDWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c25-18(20-13-17-21-22-19(28)24(17)15-7-8-15)14-5-9-16(10-6-14)29(26,27)23-11-3-1-2-4-12-23/h5-6,9-10,15H,1-4,7-8,11-13H2,(H,20,25)(H,22,28).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 435.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56576214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).