(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H32FN3O4S — CID 100649183

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC(C)C
InChIInChI=1S/C28H32FN3O4S/c1-20(2)30-28(34)22(4)31(18-23-11-9-8-10-21(23)3)27(33)19-32(25-16-14-24(29)15-17-25)37(35,36)26-12-6-5-7-13-26/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m0/s1
InChIKeyMLZCDXVFODFVOE-QFIPXVFZSA-N
MW525.65 g/mol
LogP4.27
Rot. Bonds10

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100649183) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100649183
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC(C)C
InChIInChI=1S/C28H32FN3O4S/c1-20(2)30-28(34)22(4)31(18-23-11-9-8-10-21(23)3)27(33)19-32(25-16-14-24(29)15-17-25)37(35,36)26-12-6-5-7-13-26/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m0/s1
InChIKeyMLZCDXVFODFVOE-QFIPXVFZSA-N
XLogP4.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686251
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683252
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133199082
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125053737
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055466
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125053684
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132681732
(2R)-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125070933
2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194334
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132735956
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125069978
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100649183) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC(C)C.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MLZCDXVFODFVOE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-20(2)30-28(34)22(4)31(18-23-11-9-8-10-21(23)3)27(33)19-32(25-16-14-24(29)15-17-25)37(35,36)26-12-6-5-7-13-26/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 525.65 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100649183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).