2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide

C23H27N3O7S — CID 4226483

IUPAC2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1OC
InChIInChI=1S/C23H27N3O7S/c1-31-19-10-7-16(13-21(19)32-2)24-22(27)15-26-18-9-8-17(14-20(18)33-23(26)28)34(29,30)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,24,27)
InChIKeyOKRUDLKQEAXVRK-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.82
Rot. Bonds7

About 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4226483) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID4226483
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1OC
InChIInChI=1S/C23H27N3O7S/c1-31-19-10-7-16(13-21(19)32-2)24-22(27)15-26-18-9-8-17(14-20(18)33-23(26)28)34(29,30)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,24,27)
InChIKeyOKRUDLKQEAXVRK-UHFFFAOYSA-N
XLogP2.82
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 666207
N-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 667137
N-(4-Diethylsulfamoyl-phenyl)-2-(2-oxo-benzooxazol-3-yl)-acetamide
CID 648000
2-[Benzenesulfonyl-(3-methoxy-phenyl)-amino]-N-benzo[1,3]dioxol-5-yl-acetamide
CID 1000949
N-1,3-benzodioxol-5-yl-N~2~-(2-methoxyphenyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
CID 1076329
N-Benzo[1,3]dioxol-5-yl-2-[(4-methoxy-benzenesulfonyl)-methyl-amino]-acetamide
CID 1082964
2-[Benzenesulfonyl-(2-ethoxy-phenyl)-amino]-N-(3,4-dimethoxy-phenyl)-acetamide
CID 1120553
Cambridge id 6403862
CID 1137961
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1138020
N-1,3-benzodioxol-5-yl-N~2~-[(2,5-dimethoxyphenyl)sulfonyl]-N~2~-methylglycinamide
CID 1259914
N~2~-(2,5-dimethoxyphenyl)-N~2~-[(3,4-dimethoxyphenyl)sulfonyl]glycinamide
CID 1317052
N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 1843055

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 4226483) is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1OC.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is OKRUDLKQEAXVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-31-19-10-7-16(13-21(19)32-2)24-22(27)15-26-18-9-8-17(14-20(18)33-23(26)28)34(29,30)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4226483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).