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

C25H25F2N3O4S — CID 122523356

IUPAC(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1cccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C25H25F2N3O4S/c1-16-7-6-9-21(11-16)30(3)24(31)22(14-18-12-19(26)15-20(27)13-18)28-25(32)29-35(33,34)23-10-5-4-8-17(23)2/h4-13,15,22H,14H2,1-3H3,(H2,28,29,32)/t22-/m0/s1
InChIKeyKMEDVIDLNANOME-QFIPXVFZSA-N
MW501.56 g/mol
LogP3.84
Rot. Bonds7

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

(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 122523356) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID122523356
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1cccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C25H25F2N3O4S/c1-16-7-6-9-21(11-16)30(3)24(31)22(14-18-12-19(26)15-20(27)13-18)28-25(32)29-35(33,34)23-10-5-4-8-17(23)2/h4-13,15,22H,14H2,1-3H3,(H2,28,29,32)/t22-/m0/s1
InChIKeyKMEDVIDLNANOME-QFIPXVFZSA-N
XLogP3.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038660
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide
CID 123211600
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
CID 144836019
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
CID 122510071

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 122523356) is (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1cccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is KMEDVIDLNANOME-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-16-7-6-9-21(11-16)30(3)24(31)22(14-18-12-19(26)15-20(27)13-18)28-25(32)29-35(33,34)23-10-5-4-8-17(23)2/h4-13,15,22H,14H2,1-3H3,(H2,28,29,32)/t22-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 501.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 122523356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).