4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide

C19H20ClN3O5S — CID 16834956

IUPAC4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
SMILESCCCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C19H20ClN3O5S/c1-2-10-29(27,28)22-9-3-4-13-11-15(6-8-17(13)22)21-19(24)14-5-7-16(20)18(12-14)23(25)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyJPJVNZUUTFATHD-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.99
Rot. Bonds6

About 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide

4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide (PubChem CID 16834956) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
PubChem CID16834956
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
SMILESCCCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C19H20ClN3O5S/c1-2-10-29(27,28)22-9-3-4-13-11-15(6-8-17(13)22)21-19(24)14-5-7-16(20)18(12-14)23(25)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyJPJVNZUUTFATHD-UHFFFAOYSA-N
XLogP3.99
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.99
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-methyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27637203
2,5-dichloro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16834941
3,4-diethoxy-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27637193
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-nitrobenzamide
CID 7657972
3,5-dimethyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27636882
3-chloro-4-methyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 42448468
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluorobenzamide
CID 27656132
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3,5-dimethoxybenzamide
CID 27656111
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(3-chloro-4-cyanophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 26700840
2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 16825757

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide (CID 16834956) is 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide is CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc21.
What is the InChIKey of 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide?
The InChIKey is JPJVNZUUTFATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-2-10-29(27,28)22-9-3-4-13-11-15(6-8-17(13)22)21-19(24)14-5-7-16(20)18(12-14)23(25)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24).
What are the key properties of 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide?
4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide has a molecular weight of 437.91 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide is sourced from PubChem (CID 16834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).