(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

C27H24F2N4O4S — CID 118038658

IUPAC(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc2cnccc12
InChIInChI=1S/C27H24F2N4O4S/c1-17-6-3-4-9-25(17)38(36,37)32-27(35)31-23(14-18-12-20(28)15-21(29)13-18)26(34)33(2)24-8-5-7-19-16-30-11-10-22(19)24/h3-13,15-16,23H,14H2,1-2H3,(H2,31,32,35)/t23-/m0/s1
InChIKeySCHVFIWWCQJGAK-QHCPKHFHSA-N
MW538.58 g/mol
LogP4.08
Rot. Bonds7

About (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 118038658) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID118038658
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc2cnccc12
InChIInChI=1S/C27H24F2N4O4S/c1-17-6-3-4-9-25(17)38(36,37)32-27(35)31-23(14-18-12-20(28)15-21(29)13-18)26(34)33(2)24-8-5-7-19-16-30-11-10-22(19)24/h3-13,15-16,23H,14H2,1-2H3,(H2,31,32,35)/t23-/m0/s1
InChIKeySCHVFIWWCQJGAK-QHCPKHFHSA-N
XLogP4.08
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 118038658) is (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc2cnccc12.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is SCHVFIWWCQJGAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-17-6-3-4-9-25(17)38(36,37)32-27(35)31-23(14-18-12-20(28)15-21(29)13-18)26(34)33(2)24-8-5-7-19-16-30-11-10-22(19)24/h3-13,15-16,23H,14H2,1-2H3,(H2,31,32,35)/t23-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 538.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 118038658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).