4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide

C13H17N5O3S — CID 2216075

IUPAC4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCN(CCCC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17N5O3S/c1-18(22(20,21)11-6-3-2-4-7-11)9-5-8-12(19)16-13-14-10-15-17-13/h2-4,6-7,10H,5,8-9H2,1H3,(H2,14,15,16,17,19)
InChIKeySZDRXLHIDBBBPY-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.84
Rot. Bonds7

About 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide

4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 2216075) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID2216075
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCN(CCCC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17N5O3S/c1-18(22(20,21)11-6-3-2-4-7-11)9-5-8-12(19)16-13-14-10-15-17-13/h2-4,6-7,10H,5,8-9H2,1H3,(H2,14,15,16,17,19)
InChIKeySZDRXLHIDBBBPY-UHFFFAOYSA-N
XLogP0.84
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100570202
4-[benzenesulfonyl(methyl)amino]-N-(1-phenylethyl)butanamide
CID 132654297
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30865647
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
3-[(2-phenylacetyl)amino]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864454
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484
4-[benzenesulfonyl(methyl)amino]-N-(furan-2-ylmethyl)butanamide
CID 2216242
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-phenylmethoxy-3-pyridinyl)butanamide
CID 55878929
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-hydroxyphenyl)butanamide
CID 78791940
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-iodophenyl)butanamide
CID 2136188
4-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 30866887
N-(3-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30845467

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 2216075) is 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide is CN(CCCC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is SZDRXLHIDBBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-18(22(20,21)11-6-3-2-4-7-11)9-5-8-12(19)16-13-14-10-15-17-13/h2-4,6-7,10H,5,8-9H2,1H3,(H2,14,15,16,17,19).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide?
4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 323.38 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 2216075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).