N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C21H19Cl2N3O3S2 — CID 176658442

IUPACN-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)c2cccc(Cl)c2Cl)s1
InChIInChI=1S/C21H19Cl2N3O3S2/c1-12-20(30-21(24-12)25-13(2)27)15-8-9-17-14(11-15)5-4-10-26(17)31(28,29)18-7-3-6-16(22)19(18)23/h3,6-9,11H,4-5,10H2,1-2H3,(H,24,25,27)
InChIKeyXINNXEXDTXQIRN-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.53
Rot. Bonds4

About N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 176658442) has the molecular formula C21H19Cl2N3O3S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID176658442
Molecular FormulaC21H19Cl2N3O3S2
Molecular Weight496.44 g/mol
Exact Mass495.02
IUPAC NameN-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)c2cccc(Cl)c2Cl)s1
InChIInChI=1S/C21H19Cl2N3O3S2/c1-12-20(30-21(24-12)25-13(2)27)15-8-9-17-14(11-15)5-4-10-26(17)31(28,29)18-7-3-6-16(22)19(18)23/h3,6-9,11H,4-5,10H2,1-2H3,(H,24,25,27)
InChIKeyXINNXEXDTXQIRN-UHFFFAOYSA-N
XLogP5.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 176658442) is N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2ccc3c(c2)CCCN3S(=O)(=O)c2cccc(Cl)c2Cl)s1.
What is the InChIKey of N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is XINNXEXDTXQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S2/c1-12-20(30-21(24-12)25-13(2)27)15-8-9-17-14(11-15)5-4-10-26(17)31(28,29)18-7-3-6-16(22)19(18)23/h3,6-9,11H,4-5,10H2,1-2H3,(H,24,25,27).
What are the key properties of N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 496.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 176658442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).