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

C24H22ClF2N3O4S — CID 118039106

IUPAC(2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClF2N3O4S/c1-15-6-3-4-9-22(15)35(33,34)29-24(32)28-21(12-16-10-18(26)14-19(27)11-16)23(31)30(2)20-8-5-7-17(25)13-20/h3-11,13-14,21H,12H2,1-2H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyRAAVMMDRKBYZJR-NRFANRHFSA-N
MW521.97 g/mol
LogP4.19
Rot. Bonds7

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

(2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 118039106) has the molecular formula C24H22ClF2N3O4S and a molecular weight of 521.97 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID118039106
Molecular FormulaC24H22ClF2N3O4S
Molecular Weight521.97 g/mol
Exact Mass521.10
IUPAC Name(2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClF2N3O4S/c1-15-6-3-4-9-22(15)35(33,34)29-24(32)28-21(12-16-10-18(26)14-19(27)11-16)23(31)30(2)20-8-5-7-17(25)13-20/h3-11,13-14,21H,12H2,1-2H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyRAAVMMDRKBYZJR-NRFANRHFSA-N
XLogP4.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 118039106) is (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-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)c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is RAAVMMDRKBYZJR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClF2N3O4S/c1-15-6-3-4-9-22(15)35(33,34)29-24(32)28-21(12-16-10-18(26)14-19(27)11-16)23(31)30(2)20-8-5-7-17(25)13-20/h3-11,13-14,21H,12H2,1-2H3,(H2,28,29,32)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 521.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 118039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).