(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H32FN3O5S — CID 125051531

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H32FN3O5S/c1-20(2)30-28(34)21(3)31(18-22-13-15-23(29)16-14-22)27(33)19-32(24-9-8-10-25(17-24)37-4)38(35,36)26-11-6-5-7-12-26/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyRNORNLVAVVTNSM-OAQYLSRUSA-N
MW541.65 g/mol
LogP3.97
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125051531) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125051531
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H32FN3O5S/c1-20(2)30-28(34)21(3)31(18-22-13-15-23(29)16-14-22)27(33)19-32(24-9-8-10-25(17-24)37-4)38(35,36)26-11-6-5-7-12-26/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyRNORNLVAVVTNSM-OAQYLSRUSA-N
XLogP3.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 125047162
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739748
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132686422
(2S)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713703
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629774
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692146
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125071614
(2R)-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047687
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132743067
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
CID 132685786
(2S)-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687494
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523917

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125051531) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(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)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is RNORNLVAVVTNSM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-20(2)30-28(34)21(3)31(18-22-13-15-23(29)16-14-22)27(33)19-32(24-9-8-10-25(17-24)37-4)38(35,36)26-11-6-5-7-12-26/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 541.65 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).