N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide

C29H33N3O4S — CID 131718664

IUPACN-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C29H33N3O4S/c1-18-6-10-21(11-7-18)37(33,34)31-26-14-20(9-8-19(26)2)29-23-16-28(36-5)27(35-4)15-22(23)24-17-32(3)13-12-25(24)30-29/h6-11,14-16,24-25,31H,12-13,17H2,1-5H3/t24-,25-/m0/s1
InChIKeySYVZZPWKLCVDAH-DQEYMECFSA-N
MW519.67 g/mol
LogP4.76
Rot. Bonds6

About N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide

N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide (PubChem CID 131718664) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide
PubChem CID131718664
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C29H33N3O4S/c1-18-6-10-21(11-7-18)37(33,34)31-26-14-20(9-8-19(26)2)29-23-16-28(36-5)27(35-4)15-22(23)24-17-32(3)13-12-25(24)30-29/h6-11,14-16,24-25,31H,12-13,17H2,1-5H3/t24-,25-/m0/s1
InChIKeySYVZZPWKLCVDAH-DQEYMECFSA-N
XLogP4.76
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide
CID 86733651
bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
CID 69049526
N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 86755880
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 69346705
4-[(4aS,10bR)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(diaminomethylidene)benzamide
CID 146034024
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
CID 54456812
N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 59094633
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
N-[5-(1,3-dimethylpyrrol-2-yl)-2-methylphenyl]-4-methoxybenzenesulfonamide
CID 154073636
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate
CID 11765174

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide (CID 131718664) is N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide is COc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is SYVZZPWKLCVDAH-DQEYMECFSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-18-6-10-21(11-7-18)37(33,34)31-26-14-20(9-8-19(26)2)29-23-16-28(36-5)27(35-4)15-22(23)24-17-32(3)13-12-25(24)30-29/h6-11,14-16,24-25,31H,12-13,17H2,1-5H3/t24-,25-/m0/s1.
What are the key properties of N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide?
N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 519.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 131718664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).