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

C29H31NO7S — CID 124762969

IUPACN-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(OC)c2c1[C@H](c1cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c1)O[C@@H]1CCCC[C@@H]21
InChIInChI=1S/C29H31NO7S/c1-33-24-12-13-25(34-2)28-27(24)21-8-3-4-9-22(21)37-29(28)18-6-5-7-19(16-18)30-38(31,32)20-10-11-23-26(17-20)36-15-14-35-23/h5-7,10-13,16-17,21-22,29-30H,3-4,8-9,14-15H2,1-2H3/t21-,22-,29+/m1/s1
InChIKeyJVQKSUQLLRSLAI-QLVXXPONSA-N
MW537.63 g/mol
LogP5.42
Rot. Bonds6

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

N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 124762969) has the molecular formula C29H31NO7S and a molecular weight of 537.63 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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID124762969
Molecular FormulaC29H31NO7S
Molecular Weight537.63 g/mol
Exact Mass537.18
IUPAC NameN-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(OC)c2c1[C@H](c1cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c1)O[C@@H]1CCCC[C@@H]21
InChIInChI=1S/C29H31NO7S/c1-33-24-12-13-25(34-2)28-27(24)21-8-3-4-9-22(21)37-29(28)18-6-5-7-19(16-18)30-38(31,32)20-10-11-23-26(17-20)36-15-14-35-23/h5-7,10-13,16-17,21-22,29-30H,3-4,8-9,14-15H2,1-2H3/t21-,22-,29+/m1/s1
InChIKeyJVQKSUQLLRSLAI-QLVXXPONSA-N
XLogP5.42
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.42
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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[3-[(4aR,6R,10bR)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 100808931
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
N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide
CID 124762887
N-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776444
3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
CID 40823514
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-(5-chloro-2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938312
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)benzamide
CID 24536389
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619

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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 124762969) is N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccc(OC)c2c1[C@H](c1cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c1)O[C@@H]1CCCC[C@@H]21.
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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is JVQKSUQLLRSLAI-QLVXXPONSA-N. The full InChI is InChI=1S/C29H31NO7S/c1-33-24-12-13-25(34-2)28-27(24)21-8-3-4-9-22(21)37-29(28)18-6-5-7-19(16-18)30-38(31,32)20-10-11-23-26(17-20)36-15-14-35-23/h5-7,10-13,16-17,21-22,29-30H,3-4,8-9,14-15H2,1-2H3/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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 537.63 g/mol, XLogP of 5.42, 6 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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 124762969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).