(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine

C27H25ClN2O2S — CID 92867392

IUPAC(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCC(C)c1ccc(S(=O)(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H25ClN2O2S/c1-19(2)20-12-14-24(15-13-20)33(31,32)30-18-22-7-3-4-10-25(22)29-16-6-11-26(29)27(30)21-8-5-9-23(28)17-21/h3-17,19,27H,18H2,1-2H3/t27-/m0/s1
InChIKeyIQCCNLBRZQIDEM-MHZLTWQESA-N
MW477.03 g/mol
LogP6.55
Rot. Bonds4

About (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine

(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 92867392) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID92867392
Molecular FormulaC27H25ClN2O2S
Molecular Weight477.03 g/mol
Exact Mass476.13
IUPAC Name(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCC(C)c1ccc(S(=O)(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H25ClN2O2S/c1-19(2)20-12-14-24(15-13-20)33(31,32)30-18-22-7-3-4-10-25(22)29-16-6-11-26(29)27(30)21-8-5-9-23(28)17-21/h3-17,19,27H,18H2,1-2H3/t27-/m0/s1
InChIKeyIQCCNLBRZQIDEM-MHZLTWQESA-N
XLogP6.55
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (CID 92867392) is (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is CC(C)c1ccc(S(=O)(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is IQCCNLBRZQIDEM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c1-19(2)20-12-14-24(15-13-20)33(31,32)30-18-22-7-3-4-10-25(22)29-16-6-11-26(29)27(30)21-8-5-9-23(28)17-21/h3-17,19,27H,18H2,1-2H3/t27-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
(4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 477.03 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)sulfonyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 92867392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).