2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide

C27H33ClN4O4S — CID 10437410

IUPAC2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide
SMILESCc1cc(S(=O)(=O)N2Cc3ccccc3NC(=O)C2CC(=O)NCCC2=CCN(C)CC2)c(C)cc1Cl
InChIInChI=1S/C27H33ClN4O4S/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/h4-7,9,14-15,24H,8,10-13,16-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyMXPMVHOJQYUANO-UHFFFAOYSA-N
MW545.11 g/mol
LogP3.63
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-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide (PubChem CID 10437410) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 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-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide
PubChem CID10437410
Molecular FormulaC27H33ClN4O4S
Molecular Weight545.11 g/mol
Exact Mass544.19
IUPAC Name2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide
SMILESCc1cc(S(=O)(=O)N2Cc3ccccc3NC(=O)C2CC(=O)NCCC2=CCN(C)CC2)c(C)cc1Cl
InChIInChI=1S/C27H33ClN4O4S/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/h4-7,9,14-15,24H,8,10-13,16-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyMXPMVHOJQYUANO-UHFFFAOYSA-N
XLogP3.63
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.11
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide (CID 10437410) is 2-[4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide is Cc1cc(S(=O)(=O)N2Cc3ccccc3NC(=O)C2CC(=O)NCCC2=CCN(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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide?
The InChIKey is MXPMVHOJQYUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/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/h4-7,9,14-15,24H,8,10-13,16-17H2,1-3H3,(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-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide has a molecular weight of 545.11 g/mol, XLogP of 3.63, 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-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide is sourced from PubChem (CID 10437410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).