(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H34FN3O4S — CID 125046522

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H34FN3O4S/c1-20(2)31-29(35)23(5)32(18-24-13-15-25(30)16-14-24)28(34)19-33(27-17-21(3)11-12-22(27)4)38(36,37)26-9-7-6-8-10-26/h6-17,20,23H,18-19H2,1-5H3,(H,31,35)/t23-/m1/s1
InChIKeyFYWMGRVGUWBUII-HSZRJFAPSA-N
MW539.67 g/mol
LogP4.58
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125046522) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125046522
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H34FN3O4S/c1-20(2)31-29(35)23(5)32(18-24-13-15-25(30)16-14-24)28(34)19-33(27-17-21(3)11-12-22(27)4)38(36,37)26-9-7-6-8-10-26/h6-17,20,23H,18-19H2,1-5H3,(H,31,35)/t23-/m1/s1
InChIKeyFYWMGRVGUWBUII-HSZRJFAPSA-N
XLogP4.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685393
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739304
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100684344
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100542275
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125098067
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683246
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 132683161
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683892
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670513
2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132686152
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125052245
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088487

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125046522) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is FYWMGRVGUWBUII-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-20(2)31-29(35)23(5)32(18-24-13-15-25(30)16-14-24)28(34)19-33(27-17-21(3)11-12-22(27)4)38(36,37)26-9-7-6-8-10-26/h6-17,20,23H,18-19H2,1-5H3,(H,31,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 539.67 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125046522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).