2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide

C21H19N3O5S2 — CID 16835304

IUPAC2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5S2/c1-14-17(6-2-7-18(14)24(26)27)21(25)22-16-10-9-15-5-3-11-23(19(15)13-16)31(28,29)20-8-4-12-30-20/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,22,25)
InChIKeyOUVQJEAHERDPCG-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.36
Rot. Bonds5

About 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide

2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide (PubChem CID 16835304) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
PubChem CID16835304
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5S2/c1-14-17(6-2-7-18(14)24(26)27)21(25)22-16-10-9-15-5-3-11-23(19(15)13-16)31(28,29)20-8-4-12-30-20/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,22,25)
InChIKeyOUVQJEAHERDPCG-UHFFFAOYSA-N
XLogP4.36
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-3-nitro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835023
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]-4,5-dimethoxy-2-nitrobenzamide
CID 18565110
N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 16823353
2-oxo-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)chromene-3-carboxamide
CID 20962947
2-ethoxy-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)acetamide
CID 7586784
3,5-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831226
3,4-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831231
3-phenyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 18578077
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
CID 7517828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide?
The IUPAC name of 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide (CID 16835304) is 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide is Cc1c(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide?
The InChIKey is OUVQJEAHERDPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-14-17(6-2-7-18(14)24(26)27)21(25)22-16-10-9-15-5-3-11-23(19(15)13-16)31(28,29)20-8-4-12-30-20/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,22,25).
What are the key properties of 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide?
2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide is sourced from PubChem (CID 16835304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).