4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one

C22H24N2O3S — CID 11326935

IUPAC4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one
SMILESC=C1CN(C2CCCC2)C(=O)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-11-13-19(14-12-16)28(26,27)24-17(2)15-23(18-7-3-4-8-18)22(25)20-9-5-6-10-21(20)24/h5-6,9-14,18H,2-4,7-8,15H2,1H3
InChIKeyLGUCFOQQKDLIPB-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.10
Rot. Bonds3

About 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one

4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one (PubChem CID 11326935) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one
PubChem CID11326935
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one
SMILESC=C1CN(C2CCCC2)C(=O)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-11-13-19(14-12-16)28(26,27)24-17(2)15-23(18-7-3-4-8-18)22(25)20-9-5-6-10-21(20)24/h5-6,9-14,18H,2-4,7-8,15H2,1H3
InChIKeyLGUCFOQQKDLIPB-UHFFFAOYSA-N
XLogP4.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102483043
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1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
CID 139233340
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
CID 2353856
5-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 12597587
4-methylidene-1'-(4-methylphenyl)sulfonylspiro[1,2-dihydronaphthalene-3,2'-aziridine]
CID 15544069
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione
CID 20526462

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one?
The IUPAC name of 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one (CID 11326935) is 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one is C=C1CN(C2CCCC2)C(=O)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one?
The InChIKey is LGUCFOQQKDLIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-11-13-19(14-12-16)28(26,27)24-17(2)15-23(18-7-3-4-8-18)22(25)20-9-5-6-10-21(20)24/h5-6,9-14,18H,2-4,7-8,15H2,1H3.
What are the key properties of 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one?
4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one has a molecular weight of 396.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-methylidene-1-(4-methylphenyl)sulfonyl-3H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 11326935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).