N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide

C17H17N3O5S — CID 7657972

IUPACN-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
SMILESCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C17H17N3O5S/c1-26(24,25)19-10-2-3-13-11-14(6-9-16(13)19)18-17(21)12-4-7-15(8-5-12)20(22)23/h4-9,11H,2-3,10H2,1H3,(H,18,21)
InChIKeyINZRPALZVLKOOY-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.56
Rot. Bonds4

About N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide

N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide (PubChem CID 7657972) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
PubChem CID7657972
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
SMILESCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C17H17N3O5S/c1-26(24,25)19-10-2-3-13-11-14(6-9-16(13)19)18-17(21)12-4-7-15(8-5-12)20(22)23/h4-9,11H,2-3,10H2,1H3,(H,18,21)
InChIKeyINZRPALZVLKOOY-UHFFFAOYSA-N
XLogP2.56
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657966
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 7658010
N-(3-chloro-4-cyanophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 26700840
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 7658024
N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200214
2-methyl-5-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]benzoic acid
CID 119255068
methyl N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)carbamate
CID 7658093
2,6-difluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657910
N-(6-amino-3-pyridinyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119515394
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 16825757
2,6-dimethoxy-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657892

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide?
The IUPAC name of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide (CID 7657972) is N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide?
The canonical SMILES for N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide is CS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide?
The InChIKey is INZRPALZVLKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-26(24,25)19-10-2-3-13-11-14(6-9-16(13)19)18-17(21)12-4-7-15(8-5-12)20(22)23/h4-9,11H,2-3,10H2,1H3,(H,18,21).
What are the key properties of N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide?
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide has a molecular weight of 375.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide is sourced from PubChem (CID 7657972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).