N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C24H22N4O6S — CID 1165237

IUPACN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C24H22N4O6S/c1-2-34-21-7-10-23-18(13-21)12-19(24(29)26-23)16-27(15-17-4-3-11-25-14-17)35(32,33)22-8-5-20(6-9-22)28(30)31/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyDCXYYHIACZNDOV-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.62
Rot. Bonds9

About N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 1165237) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID1165237
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC NameN-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2c1
InChIInChI=1S/C24H22N4O6S/c1-2-34-21-7-10-23-18(13-21)12-19(24(29)26-23)16-27(15-17-4-3-11-25-14-17)35(32,33)22-8-5-20(6-9-22)28(30)31/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyDCXYYHIACZNDOV-UHFFFAOYSA-N
XLogP3.62
TPSA135.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.62
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-cyclohexyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 1165204
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257
N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3184157
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
2-chloro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1164942
3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1137288
N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1165641
3-acetyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4713899
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1161839
4-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1165698
4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 1165278
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 4911896

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 1165237) is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2c1.
What is the InChIKey of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is DCXYYHIACZNDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-2-34-21-7-10-23-18(13-21)12-19(24(29)26-23)16-27(15-17-4-3-11-25-14-17)35(32,33)22-8-5-20(6-9-22)28(30)31/h3-14H,2,15-16H2,1H3,(H,26,29).
What are the key properties of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 494.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 1165237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).