N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide

C24H23N3O7S — CID 18565110

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H23N3O7S/c1-33-22-14-19(21(27(29)30)15-23(22)34-2)24(28)25-17-11-10-16-7-6-12-26(20(16)13-17)35(31,32)18-8-4-3-5-9-18/h3-5,8-11,13-15H,6-7,12H2,1-2H3,(H,25,28)
InChIKeyJISXZAIDVAYHGY-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.01
Rot. Bonds7

About N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 18565110) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID18565110
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H23N3O7S/c1-33-22-14-19(21(27(29)30)15-23(22)34-2)24(28)25-17-11-10-16-7-6-12-26(20(16)13-17)35(31,32)18-8-4-3-5-9-18/h3-5,8-11,13-15H,6-7,12H2,1-2H3,(H,25,28)
InChIKeyJISXZAIDVAYHGY-UHFFFAOYSA-N
XLogP4.01
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-methylbenzamide
CID 7517742
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
2,6-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 43990338
5-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-methoxybenzamide
CID 27443748
2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 16835304
N-[4-(2,3-dihydroindol-1-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 55882312
5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
CID 7517828
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
methyl N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 16835393

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide (CID 18565110) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is JISXZAIDVAYHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-33-22-14-19(21(27(29)30)15-23(22)34-2)24(28)25-17-11-10-16-7-6-12-26(20(16)13-17)35(31,32)18-8-4-3-5-9-18/h3-5,8-11,13-15H,6-7,12H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 497.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 18565110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).