N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide

C23H20ClN3O5S — CID 23120438

IUPACN-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C23H20ClN3O5S/c1-15-6-4-9-18(22(15)27(29)30)23(28)25-20-14-17(11-12-19(20)24)33(31,32)26-13-5-8-16-7-2-3-10-21(16)26/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,25,28)
InChIKeyFDVLHKINFUSYNG-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.95
Rot. Bonds5

About N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide

N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide (PubChem CID 23120438) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide
PubChem CID23120438
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC NameN-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C23H20ClN3O5S/c1-15-6-4-9-18(22(15)27(29)30)23(28)25-20-14-17(11-12-19(20)24)33(31,32)26-13-5-8-16-7-2-3-10-21(16)26/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,25,28)
InChIKeyFDVLHKINFUSYNG-UHFFFAOYSA-N
XLogP4.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.95
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-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
CID 23119858
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxyphenyl)benzamide
CID 43036265
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485739
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(ethylcarbamoyl)phenyl]benzamide
CID 55337570
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]propane-1,2-diol
CID 168596404
N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 18106238
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid
CID 68515268

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide (CID 23120438) is N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide?
The InChIKey is FDVLHKINFUSYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-15-6-4-9-18(22(15)27(29)30)23(28)25-20-14-17(11-12-19(20)24)33(31,32)26-13-5-8-16-7-2-3-10-21(16)26/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,25,28).
What are the key properties of N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide?
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide has a molecular weight of 485.95 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 23120438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).