N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide

C22H18ClN3O5S — CID 16825796

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H18ClN3O5S/c23-20-11-10-17(26(28)29)14-19(20)22(27)24-16-9-8-15-5-4-12-25(21(15)13-16)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27)
InChIKeyBBIYDEFYDMAQCE-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.64
Rot. Bonds5

About N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide (PubChem CID 16825796) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
PubChem CID16825796
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H18ClN3O5S/c23-20-11-10-17(26(28)29)14-19(20)22(27)24-16-9-8-15-5-4-12-25(21(15)13-16)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27)
InChIKeyBBIYDEFYDMAQCE-UHFFFAOYSA-N
XLogP4.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.64
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

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide
CID 16825756
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 16825757
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565110
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-methylbenzamide
CID 7517742
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide (CID 16825796) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide?
The InChIKey is BBIYDEFYDMAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-20-11-10-17(26(28)29)14-19(20)22(27)24-16-9-8-15-5-4-12-25(21(15)13-16)32(30,31)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12H2,(H,24,27).
What are the key properties of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide has a molecular weight of 471.92 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 16825796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).