(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one

C24H21NO3S — CID 10993131

IUPAC(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H]3CC(=O)c4ccccc4[C@H]32)cc1
InChIInChI=1S/C24H21NO3S/c1-16-10-12-18(13-11-16)29(27,28)25-15-17-6-2-3-7-19(17)22-14-23(26)20-8-4-5-9-21(20)24(22)25/h2-13,22,24H,14-15H2,1H3/t22-,24-/m1/s1
InChIKeyUPHCVRNIMDCDFW-ISKFKSNPSA-N
MW403.50 g/mol
LogP4.61
Rot. Bonds2

About (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one

(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one (PubChem CID 10993131) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one.

Molecular Properties

Compound Name(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
PubChem CID10993131
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H]3CC(=O)c4ccccc4[C@H]32)cc1
InChIInChI=1S/C24H21NO3S/c1-16-10-12-18(13-11-16)29(27,28)25-15-17-6-2-3-7-19(17)22-14-23(26)20-8-4-5-9-21(20)24(22)25/h2-13,22,24H,14-15H2,1H3/t22-,24-/m1/s1
InChIKeyUPHCVRNIMDCDFW-ISKFKSNPSA-N
XLogP4.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one with MolForge

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Related Compounds

2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
2-(2-naphthylmethyl)-1,1-dioxo-3H-1$l^{6},2-benzothiazin-4-one
CID 509130
(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 134142390
[4-[4-[(3-Fluoro-2-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-phenylmethanone
CID 172434730
2-tosyl-2,3-dihydroisoquinolin-4(1H)-one
CID 589633
(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
CID 162399101
2-((4-Benzylpiperazin-1-yl)sulfonyl)anthracene-9,10-dione
CID 16832110
2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
CID 154708073
8-(2,4-Difluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one
CID 117912726
4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
CID 147258186
4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
CID 147616613

Frequently Asked Questions

What is the IUPAC name of (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one?
The IUPAC name of (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one (CID 10993131) is (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one.
What is the SMILES notation for (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one?
The canonical SMILES for (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one is Cc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H]3CC(=O)c4ccccc4[C@H]32)cc1.
What is the InChIKey of (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one?
The InChIKey is UPHCVRNIMDCDFW-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-10-12-18(13-11-16)29(27,28)25-15-17-6-2-3-7-19(17)22-14-23(26)20-8-4-5-9-21(20)24(22)25/h2-13,22,24H,14-15H2,1H3/t22-,24-/m1/s1.
What are the key properties of (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one?
(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one has a molecular weight of 403.50 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one is sourced from PubChem (CID 10993131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).