N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

C19H20ClN3O5S — CID 25471969

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C19H20ClN3O5S/c1-21(12-15-11-16(23(25)26)6-7-17(15)20)19(24)14-5-8-18-13(10-14)4-3-9-22(18)29(2,27)28/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyXAUCDNGYNLXUDB-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.23
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 25471969) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID25471969
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C19H20ClN3O5S/c1-21(12-15-11-16(23(25)26)6-7-17(15)20)19(24)14-5-8-18-13(10-14)4-3-9-22(18)29(2,27)28/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyXAUCDNGYNLXUDB-UHFFFAOYSA-N
XLogP3.23
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.23
H-Bond Donors ≤ 50
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

N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 43017160
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86912091
(2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid
CID 125145565
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24682263
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31151601
N-[(4-cyanophenyl)methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 39859947
N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78853351

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 25471969) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is XAUCDNGYNLXUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-21(12-15-11-16(23(25)26)6-7-17(15)20)19(24)14-5-8-18-13(10-14)4-3-9-22(18)29(2,27)28/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 25471969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).