N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide

C38H31ClF4N4O6S3 — CID 172695841

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide
SMILESCC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1F.CC(C)(C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H15ClF2N2O3S2.C19H16F2N2O3S/c1-19(2,29(26,27)16-8-7-13(21)9-14(16)22)17(25)24-18-23-15(10-28-18)11-3-5-12(20)6-4-11;1-19(2,27(25,26)17-8-7-13(20)10-15(17)21)18(24)23-14-9-12-5-3-4-6-16(12)22-11-14/h3-10H,1-2H3,(H,23,24,25);3-11H,1-2H3,(H,23,24)
InChIKeyCHRSMMXKIBVLFN-UHFFFAOYSA-N
MW847.33 g/mol
LogP8.64
Rot. Bonds9

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide (PubChem CID 172695841) has the molecular formula C38H31ClF4N4O6S3 and a molecular weight of 847.33 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide
PubChem CID172695841
Molecular FormulaC38H31ClF4N4O6S3
Molecular Weight847.33 g/mol
Exact Mass846.10
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide
SMILESCC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1F.CC(C)(C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H15ClF2N2O3S2.C19H16F2N2O3S/c1-19(2,29(26,27)16-8-7-13(21)9-14(16)22)17(25)24-18-23-15(10-28-18)11-3-5-12(20)6-4-11;1-19(2,27(25,26)17-8-7-13(20)10-15(17)21)18(24)23-14-9-12-5-3-4-6-16(12)22-11-14/h3-10H,1-2H3,(H,23,24,25);3-11H,1-2H3,(H,23,24)
InChIKeyCHRSMMXKIBVLFN-UHFFFAOYSA-N
XLogP8.64
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.33
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide (CID 172695841) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide is CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1F.CC(C)(C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide?
The InChIKey is CHRSMMXKIBVLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3S2.C19H16F2N2O3S/c1-19(2,29(26,27)16-8-7-13(21)9-14(16)22)17(25)24-18-23-15(10-28-18)11-3-5-12(20)6-4-11;1-19(2,27(25,26)17-8-7-13(20)10-15(17)21)18(24)23-14-9-12-5-3-4-6-16(12)22-11-14/h3-10H,1-2H3,(H,23,24,25);3-11H,1-2H3,(H,23,24).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide has a molecular weight of 847.33 g/mol, XLogP of 8.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide is sourced from PubChem (CID 172695841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).