3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline

C16H22N4O3S — CID 31984010

IUPAC3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1noc(CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C16H22N4O3S/c1-13-18-16(23-19-13)12-17-14-7-6-8-15(11-14)24(21,22)20-9-4-2-3-5-10-20/h6-8,11,17H,2-5,9-10,12H2,1H3
InChIKeyWLHOUMHQCYCANR-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.55
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline

3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 31984010) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID31984010
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1noc(CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C16H22N4O3S/c1-13-18-16(23-19-13)12-17-14-7-6-8-15(11-14)24(21,22)20-9-4-2-3-5-10-20/h6-8,11,17H,2-5,9-10,12H2,1H3
InChIKeyWLHOUMHQCYCANR-UHFFFAOYSA-N
XLogP2.55
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-morpholin-4-ylsulfonyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 86919559
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
CID 112796538
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 36715719
4-(azepan-1-ylsulfonyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60535047
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 56724154
5-[[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole
CID 163339942
3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 7760096
N-(2-acetylphenyl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 16553147
N-(3-piperidin-1-ylsulfonylphenyl)formamide
CID 168654481
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
1-morpholin-4-yl-2-(3-piperidin-1-ylsulfonylanilino)ethanone
CID 55345366
N-(4-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083492

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 31984010) is 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline is Cc1noc(CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is WLHOUMHQCYCANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-13-18-16(23-19-13)12-17-14-7-6-8-15(11-14)24(21,22)20-9-4-2-3-5-10-20/h6-8,11,17H,2-5,9-10,12H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 350.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 31984010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).