2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C20H20ClN3O6S2 — CID 21007232

IUPAC2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3Cl)cc21
InChIInChI=1S/C20H20ClN3O6S2/c1-31(27,28)23-9-2-3-13-4-5-14(11-18(13)23)22-20(26)16-7-6-15(12-17(16)21)24-19(25)8-10-32(24,29)30/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,26)
InChIKeyJNXWEJZITCESMT-UHFFFAOYSA-N
MW497.98 g/mol
LogP2.37
Rot. Bonds4

About 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 21007232) has the molecular formula C20H20ClN3O6S2 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID21007232
Molecular FormulaC20H20ClN3O6S2
Molecular Weight497.98 g/mol
Exact Mass497.05
IUPAC Name2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3Cl)cc21
InChIInChI=1S/C20H20ClN3O6S2/c1-31(27,28)23-9-2-3-13-4-5-14(11-18(13)23)22-20(26)16-7-6-15(12-17(16)21)24-19(25)8-10-32(24,29)30/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,26)
InChIKeyJNXWEJZITCESMT-UHFFFAOYSA-N
XLogP2.37
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007173
2-chloro-N-phenyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996957
N-(2-tert-butylphenyl)-2-chloro-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996979
5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
CID 7517828
N-(2-bromophenyl)-2-chloro-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007163
N-butyl-2-chloro-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007117
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
2-chloro-N-(2-methoxyphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996983
2-cyclopropyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110622787
2-chloro-N-(2-propan-2-yloxyphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996989
(3R)-1-(4-chlorophenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 51896458
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)furan-2-carboxamide
CID 7517878

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 21007232) is 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is CS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3Cl)cc21.
What is the InChIKey of 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is JNXWEJZITCESMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6S2/c1-31(27,28)23-9-2-3-13-4-5-14(11-18(13)23)22-20(26)16-7-6-15(12-17(16)21)24-19(25)8-10-32(24,29)30/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,26).
What are the key properties of 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 497.98 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 21007232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).