N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide

C20H21N3O6S — CID 3183837

IUPACN-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2c1
InChIInChI=1S/C20H21N3O6S/c1-14-7-8-15-12-16(20(25)21-17(15)11-14)13-22(9-4-10-24)30(28,29)19-6-3-2-5-18(19)23(26)27/h2-3,5-8,11-12,24H,4,9-10,13H2,1H3,(H,21,25)
InChIKeyMYVPBXCBXOHEEV-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.32
Rot. Bonds8

About N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide

N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 3183837) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID3183837
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2c1
InChIInChI=1S/C20H21N3O6S/c1-14-7-8-15-12-16(20(25)21-17(15)11-14)13-22(9-4-10-24)30(28,29)19-6-3-2-5-18(19)23(26)27/h2-3,5-8,11-12,24H,4,9-10,13H2,1H3,(H,21,25)
InChIKeyMYVPBXCBXOHEEV-UHFFFAOYSA-N
XLogP2.32
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-hydroxyethyl)-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1161687
ethyl 4-[3-hydroxypropyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 3183836
2-fluoro-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]benzenesulfonamide
CID 1161752
N-benzyl-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1149817
2-fluoro-N-(3-hydroxypropyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 3184113
ethyl 4-[2-hydroxyethyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1161692
N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 3193868
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 3184054
4-acetyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 1161747
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257
4-methoxy-N-(2-methoxyethyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 4903579
2-fluoro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 1161817

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide (CID 3183837) is N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide is Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2c1.
What is the InChIKey of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is MYVPBXCBXOHEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-14-7-8-15-12-16(20(25)21-17(15)11-14)13-22(9-4-10-24)30(28,29)19-6-3-2-5-18(19)23(26)27/h2-3,5-8,11-12,24H,4,9-10,13H2,1H3,(H,21,25).
What are the key properties of N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?
N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 431.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3183837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).