N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide

C28H39NO3S — CID 25286257

IUPACN-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1C
InChIInChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3/t26-,27+,28+/m1/s1
InChIKeyIOFATHVLOIXNOR-PKTNWEFCSA-N
MW469.69 g/mol
LogP6.12
Rot. Bonds6

About N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide

N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 25286257) has the molecular formula C28H39NO3S and a molecular weight of 469.69 g/mol. Its IUPAC name is N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID25286257
Molecular FormulaC28H39NO3S
Molecular Weight469.69 g/mol
Exact Mass469.27
IUPAC NameN-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1C
InChIInChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3/t26-,27+,28+/m1/s1
InChIKeyIOFATHVLOIXNOR-PKTNWEFCSA-N
XLogP6.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide (CID 25286257) is N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)cc1C.
What is the InChIKey of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is IOFATHVLOIXNOR-PKTNWEFCSA-N. The full InChI is InChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3/t26-,27+,28+/m1/s1.
What are the key properties of N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 469.69 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 25286257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).