ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

C27H31N5O6S — CID 4851410

IUPACethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C27H31N5O6S/c1-4-21-24(27(35)38-5-2)25(29-23-12-7-6-11-22(23)28-21)30-26(34)19-9-8-10-20(17-19)39(36,37)32-15-13-31(14-16-32)18(3)33/h6-12,17,28H,4-5,13-16H2,1-3H3,(H,29,30,34)
InChIKeyAYIFQUGHHXDBDP-UHFFFAOYSA-N
MW553.64 g/mol
LogP2.65
Rot. Bonds6

About ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 4851410) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID4851410
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Nameethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C27H31N5O6S/c1-4-21-24(27(35)38-5-2)25(29-23-12-7-6-11-22(23)28-21)30-26(34)19-9-8-10-20(17-19)39(36,37)32-15-13-31(14-16-32)18(3)33/h6-12,17,28H,4-5,13-16H2,1-3H3,(H,29,30,34)
InChIKeyAYIFQUGHHXDBDP-UHFFFAOYSA-N
XLogP2.65
TPSA137.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 2078678
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CID 55339734
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CID 99969143
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
CID 30839893
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(diethylamino)ethyl]benzamide
CID 19257232
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate (CID 4851410) is ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is AYIFQUGHHXDBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-4-21-24(27(35)38-5-2)25(29-23-12-7-6-11-22(23)28-21)30-26(34)19-9-8-10-20(17-19)39(36,37)32-15-13-31(14-16-32)18(3)33/h6-12,17,28H,4-5,13-16H2,1-3H3,(H,29,30,34).
What are the key properties of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 4851410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).