N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide

C37H39F4N5O6S2 — CID 68857257

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cc2ccccc2cn1)S(=O)(=O)c1ccc(F)cc1F.Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N2O3S.C18H23F2N3O3S/c1-19(2,27(25,26)16-8-7-14(20)10-15(16)21)18(24)23-17-9-12-5-3-4-6-13(12)11-22-17;1-17(2,3)14-10-15(23(6)22-14)21-16(24)18(4,5)27(25,26)13-8-7-11(19)9-12(13)20/h3-11H,1-2H3,(H,22,23,24);7-10H,1-6H3,(H,21,24)
InChIKeyRGIKKVOLVGNBJW-UHFFFAOYSA-N
MW789.87 g/mol
LogP6.89
Rot. Bonds8

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide (PubChem CID 68857257) has the molecular formula C37H39F4N5O6S2 and a molecular weight of 789.87 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide
PubChem CID68857257
Molecular FormulaC37H39F4N5O6S2
Molecular Weight789.87 g/mol
Exact Mass789.23
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cc2ccccc2cn1)S(=O)(=O)c1ccc(F)cc1F.Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N2O3S.C18H23F2N3O3S/c1-19(2,27(25,26)16-8-7-14(20)10-15(16)21)18(24)23-17-9-12-5-3-4-6-13(12)11-22-17;1-17(2,3)14-10-15(23(6)22-14)21-16(24)18(4,5)27(25,26)13-8-7-11(19)9-12(13)20/h3-11H,1-2H3,(H,22,23,24);7-10H,1-6H3,(H,21,24)
InChIKeyRGIKKVOLVGNBJW-UHFFFAOYSA-N
XLogP6.89
TPSA157.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.87
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-2-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 87602417
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide
CID 58198380
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 24856071
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide
CID 24855758
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfonyl-2-methylpropanamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(3-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-(5-cyano-1,3-thiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 173121487
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluoro-4-methylphenyl)sulfanyl-2-methylpropanamide
CID 143618482
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
N-(3-tert-butyl-1-methylpyrazol-5-yl)naphthalene-1-sulfonamide
CID 5220322
2,4-difluoro-N-(1-methyl-3-phenylpyrazol-5-yl)benzenesulfonamide
CID 3673892
2-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-N-(5-methyl-2-pyridinyl)propanamide;2-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 159353939
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 159912807
N-isoquinolin-3-yl-2-methoxy-2-methylbutanamide
CID 138013916

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide (CID 68857257) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide is CC(C)(C(=O)Nc1cc2ccccc2cn1)S(=O)(=O)c1ccc(F)cc1F.Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
The InChIKey is RGIKKVOLVGNBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S.C18H23F2N3O3S/c1-19(2,27(25,26)16-8-7-14(20)10-15(16)21)18(24)23-17-9-12-5-3-4-6-13(12)11-22-17;1-17(2,3)14-10-15(23(6)22-14)21-16(24)18(4,5)27(25,26)13-8-7-11(19)9-12(13)20/h3-11H,1-2H3,(H,22,23,24);7-10H,1-6H3,(H,21,24).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide has a molecular weight of 789.87 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide;2-(2,4-difluorophenyl)sulfonyl-N-isoquinolin-3-yl-2-methylpropanamide is sourced from PubChem (CID 68857257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).