(NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide

C26H31NO3S2 — CID 134134941

IUPAC(NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=S(\C)c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C26H31NO3S2/c1-17-4-8-20(9-5-17)32(29,30)27-31(3)19-7-11-21-18(16-19)6-10-23-22(21)14-15-26(2)24(23)12-13-25(26)28/h4-5,7-9,11,16,22-24H,6,10,12-15H2,1-3H3/t22-,23-,24+,26+,31?/m1/s1
InChIKeyVRSNEOGMMQJGFT-KRQGORJESA-N
MW469.67 g/mol
LogP5.60
Rot. Bonds3

About (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide

(NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide (PubChem CID 134134941) has the molecular formula C26H31NO3S2 and a molecular weight of 469.67 g/mol. Its IUPAC name is (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide
PubChem CID134134941
Molecular FormulaC26H31NO3S2
Molecular Weight469.67 g/mol
Exact Mass469.17
IUPAC Name(NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=S(\C)c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C26H31NO3S2/c1-17-4-8-20(9-5-17)32(29,30)27-31(3)19-7-11-21-18(16-19)6-10-23-22(21)14-15-26(2)24(23)12-13-25(26)28/h4-5,7-9,11,16,22-24H,6,10,12-15H2,1-3H3/t22-,23-,24+,26+,31?/m1/s1
InChIKeyVRSNEOGMMQJGFT-KRQGORJESA-N
XLogP5.60
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide (CID 134134941) is (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=S(\C)c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1.
What is the InChIKey of (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide?
The InChIKey is VRSNEOGMMQJGFT-KRQGORJESA-N. The full InChI is InChI=1S/C26H31NO3S2/c1-17-4-8-20(9-5-17)32(29,30)27-31(3)19-7-11-21-18(16-19)6-10-23-22(21)14-15-26(2)24(23)12-13-25(26)28/h4-5,7-9,11,16,22-24H,6,10,12-15H2,1-3H3/t22-,23-,24+,26+,31?/m1/s1.
What are the key properties of (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide?
(NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide has a molecular weight of 469.67 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[methyl-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-λ4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 134134941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).