4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C25H33NO2S — CID 166131826

IUPAC4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCCC1=C1CCC3=CC(=O)CCC3C1CC2.Cc1ccc(S(N)=O)cc1
InChIInChI=1S/C18H24O.C7H9NOS/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18;1-6-2-4-7(5-3-6)10(8)9/h11,14-15H,2-10H2,1H3;2-5H,8H2,1H3
InChIKeyIVTYBPYYPJFEKV-UHFFFAOYSA-N
MW411.61 g/mol
LogP5.56
Rot. Bonds1

About 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 166131826) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID166131826
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCCC1=C1CCC3=CC(=O)CCC3C1CC2.Cc1ccc(S(N)=O)cc1
InChIInChI=1S/C18H24O.C7H9NOS/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18;1-6-2-4-7(5-3-6)10(8)9/h11,14-15H,2-10H2,1H3;2-5H,8H2,1H3
InChIKeyIVTYBPYYPJFEKV-UHFFFAOYSA-N
XLogP5.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 71315326
5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one
CID 166131813
(4aS,4bS,8aS)-8a-methyl-3,4,4a,4b,5,6,7,8,9,10-decahydrophenanthren-2-one
CID 134905384
17-ethyl-17-methyl-2,6,7,8,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4041992
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67617237
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(10R,13S,17Z)-17-ethylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59958333
(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
CID 130297517
1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
CID 102380591
2-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 11064019
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 166131826) is 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCCC1=C1CCC3=CC(=O)CCC3C1CC2.Cc1ccc(S(N)=O)cc1.
What is the InChIKey of 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IVTYBPYYPJFEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O.C7H9NOS/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18;1-6-2-4-7(5-3-6)10(8)9/h11,14-15H,2-10H2,1H3;2-5H,8H2,1H3.
What are the key properties of 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 411.61 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfinamide;13-methyl-2,6,7,9,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166131826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).