2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide

C27H35ClN4O4S — CID 10392701

IUPAC2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
SMILESCc1cc(S(=O)(=O)N2Cc3ccccc3NC(=O)C2CC(=O)NCCC2CCN(C)CC2)c(C)cc1Cl
InChIInChI=1S/C27H35ClN4O4S/c1-18-15-25(19(2)14-22(18)28)37(35,36)32-17-21-6-4-5-7-23(21)30-27(34)24(32)16-26(33)29-11-8-20-9-12-31(3)13-10-20/h4-7,14-15,20,24H,8-13,16-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyGDBDJDUGIUPYNO-UHFFFAOYSA-N
MW547.12 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide

2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide (PubChem CID 10392701) has the molecular formula C27H35ClN4O4S and a molecular weight of 547.12 g/mol. Its IUPAC name is 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
PubChem CID10392701
Molecular FormulaC27H35ClN4O4S
Molecular Weight547.12 g/mol
Exact Mass546.21
IUPAC Name2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
SMILESCc1cc(S(=O)(=O)N2Cc3ccccc3NC(=O)C2CC(=O)NCCC2CCN(C)CC2)c(C)cc1Cl
InChIInChI=1S/C27H35ClN4O4S/c1-18-15-25(19(2)14-22(18)28)37(35,36)32-17-21-6-4-5-7-23(21)30-27(34)24(32)16-26(33)29-11-8-20-9-12-31(3)13-10-20/h4-7,14-15,20,24H,8-13,16-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyGDBDJDUGIUPYNO-UHFFFAOYSA-N
XLogP3.71
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide (CID 10392701) is 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide is Cc1cc(S(=O)(=O)N2Cc3ccccc3NC(=O)C2CC(=O)NCCC2CCN(C)CC2)c(C)cc1Cl.
What is the InChIKey of 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
The InChIKey is GDBDJDUGIUPYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4S/c1-18-15-25(19(2)14-22(18)28)37(35,36)32-17-21-6-4-5-7-23(21)30-27(34)24(32)16-26(33)29-11-8-20-9-12-31(3)13-10-20/h4-7,14-15,20,24H,8-13,16-17H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide has a molecular weight of 547.12 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 10392701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).