2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide

C20H22N4O6S — CID 46271991

IUPAC2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC(=O)N3)cc1
InChIInChI=1S/C20H22N4O6S/c1-3-30-14-6-4-13(5-7-14)22-19(26)12-24(2)31(28,29)15-8-9-17-16(10-15)20(27)21-11-18(25)23-17/h4-10H,3,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)
InChIKeyGYRQAXMJRPHGQC-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.03
Rot. Bonds7

About 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide

2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide (PubChem CID 46271991) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
PubChem CID46271991
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC(=O)N3)cc1
InChIInChI=1S/C20H22N4O6S/c1-3-30-14-6-4-13(5-7-14)22-19(26)12-24(2)31(28,29)15-8-9-17-16(10-15)20(27)21-11-18(25)23-17/h4-10H,3,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)
InChIKeyGYRQAXMJRPHGQC-UHFFFAOYSA-N
XLogP1.03
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
CID 46271998
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
CID 20969685
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
N-(4-ethoxyphenyl)-2-[methyl-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylamino]acetamide
CID 22518685
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
N-(4-butylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373137
dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 45373145
N-(4-ethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282109
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide
CID 46271990
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 166205942
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 100781042

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide (CID 46271991) is 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC(=O)N3)cc1.
What is the InChIKey of 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is GYRQAXMJRPHGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-3-30-14-6-4-13(5-7-14)22-19(26)12-24(2)31(28,29)15-8-9-17-16(10-15)20(27)21-11-18(25)23-17/h4-10H,3,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25).
What are the key properties of 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide?
2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 446.49 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 46271991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).