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

C23H28N4O4S — CID 60535316

IUPAC5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C23H28N4O4S/c1-30-21-12-11-19(32(28,29)27-13-7-2-3-8-14-27)16-20(21)24-17-23-25-22(26-31-23)15-18-9-5-4-6-10-18/h4-6,9-12,16,24H,2-3,7-8,13-15,17H2,1H3
InChIKeyPMLIMPARWAICIV-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.85
Rot. Bonds8

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

5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline (PubChem CID 60535316) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline
PubChem CID60535316
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C23H28N4O4S/c1-30-21-12-11-19(32(28,29)27-13-7-2-3-8-14-27)16-20(21)24-17-23-25-22(26-31-23)15-18-9-5-4-6-10-18/h4-6,9-12,16,24H,2-3,7-8,13-15,17H2,1H3
InChIKeyPMLIMPARWAICIV-UHFFFAOYSA-N
XLogP3.85
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)acetamide
CID 110629432
N-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-morpholin-4-ylsulfonyl-2-propan-2-yloxyaniline
CID 55534043
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42918155
3-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 24636057
5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline
CID 78842175
3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 31984010
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4799236
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-morpholin-4-yl-5-piperidin-1-ylsulfonylaniline
CID 55411303
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline (CID 60535316) is 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline?
The InChIKey is PMLIMPARWAICIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-30-21-12-11-19(32(28,29)27-13-7-2-3-8-14-27)16-20(21)24-17-23-25-22(26-31-23)15-18-9-5-4-6-10-18/h4-6,9-12,16,24H,2-3,7-8,13-15,17H2,1H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline?
5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline has a molecular weight of 456.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 60535316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).