N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide

C29H33NO7S — CID 124768547

IUPACN-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc([C@@H]3O[C@@H]4CCCC[C@H]4c4c(OC)ccc(OC)c43)c2)cc1OC
InChIInChI=1S/C29H33NO7S/c1-33-23-13-12-20(17-26(23)36-4)38(31,32)30-19-9-7-8-18(16-19)29-28-25(35-3)15-14-24(34-2)27(28)21-10-5-6-11-22(21)37-29/h7-9,12-17,21-22,29-30H,5-6,10-11H2,1-4H3/t21-,22-,29+/m1/s1
InChIKeySPSJFOSHBLSKGG-QLVXXPONSA-N
MW539.65 g/mol
LogP5.67
Rot. Bonds8

About N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide

N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 124768547) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID124768547
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC NameN-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc([C@@H]3O[C@@H]4CCCC[C@H]4c4c(OC)ccc(OC)c43)c2)cc1OC
InChIInChI=1S/C29H33NO7S/c1-33-23-13-12-20(17-26(23)36-4)38(31,32)30-19-9-7-8-18(16-19)29-28-25(35-3)15-14-24(34-2)27(28)21-10-5-6-11-22(21)37-29/h7-9,12-17,21-22,29-30H,5-6,10-11H2,1-4H3/t21-,22-,29+/m1/s1
InChIKeySPSJFOSHBLSKGG-QLVXXPONSA-N
XLogP5.67
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 124768547) is N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc([C@@H]3O[C@@H]4CCCC[C@H]4c4c(OC)ccc(OC)c43)c2)cc1OC.
What is the InChIKey of N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is SPSJFOSHBLSKGG-QLVXXPONSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-33-23-13-12-20(17-26(23)36-4)38(31,32)30-19-9-7-8-18(16-19)29-28-25(35-3)15-14-24(34-2)27(28)21-10-5-6-11-22(21)37-29/h7-9,12-17,21-22,29-30H,5-6,10-11H2,1-4H3/t21-,22-,29+/m1/s1.
What are the key properties of N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 124768547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).