N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C25H30N4O5S — CID 20927854

IUPACN-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(30)19-6-8-21(9-7-19)28-12-14-29(15-13-28)25(32)17-27(2)35(33,34)22-10-11-23-20(16-22)4-3-5-24(31)26-23/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,26,31)
InChIKeyOECWVRVROVHXJK-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.13
Rot. Bonds6

About N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 20927854) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID20927854
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(30)19-6-8-21(9-7-19)28-12-14-29(15-13-28)25(32)17-27(2)35(33,34)22-10-11-23-20(16-22)4-3-5-24(31)26-23/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,26,31)
InChIKeyOECWVRVROVHXJK-UHFFFAOYSA-N
XLogP2.13
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282119
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282153
methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20930128
N-(2,4-dimethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282131
N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282161
N-(4-ethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282109
N-(3,4-dimethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282133
N-(2-ethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282108
N-methyl-N-[2-[3-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 91918983
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377
N-[2-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 91919535
N-(2-methoxyphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282164

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 20927854) is N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CC(=O)c1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is OECWVRVROVHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18(30)19-6-8-21(9-7-19)28-12-14-29(15-13-28)25(32)17-27(2)35(33,34)22-10-11-23-20(16-22)4-3-5-24(31)26-23/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,26,31).
What are the key properties of N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 498.61 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 20927854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).