(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide

C28H31ClFN3O5S — CID 125065946

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31ClFN3O5S/c1-4-26(28(35)31-3)32(18-20-8-6-7-9-25(20)29)27(34)19-33(22-12-10-21(30)11-13-22)39(36,37)24-16-14-23(15-17-24)38-5-2/h6-17,26H,4-5,18-19H2,1-3H3,(H,31,35)/t26-/m1/s1
InChIKeyADYOSQLUYWEOIJ-AREMUKBSSA-N
MW576.09 g/mol
LogP4.63
Rot. Bonds12

About (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 125065946) has the molecular formula C28H31ClFN3O5S and a molecular weight of 576.09 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
PubChem CID125065946
Molecular FormulaC28H31ClFN3O5S
Molecular Weight576.09 g/mol
Exact Mass575.17
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31ClFN3O5S/c1-4-26(28(35)31-3)32(18-20-8-6-7-9-25(20)29)27(34)19-33(22-12-10-21(30)11-13-22)39(36,37)24-16-14-23(15-17-24)38-5-2/h6-17,26H,4-5,18-19H2,1-3H3,(H,31,35)/t26-/m1/s1
InChIKeyADYOSQLUYWEOIJ-AREMUKBSSA-N
XLogP4.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753394
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
CID 125067025
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640606
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125090404
2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689459
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053983
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132750179
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076985

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide (CID 125065946) is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is ADYOSQLUYWEOIJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31ClFN3O5S/c1-4-26(28(35)31-3)32(18-20-8-6-7-9-25(20)29)27(34)19-33(22-12-10-21(30)11-13-22)39(36,37)24-16-14-23(15-17-24)38-5-2/h6-17,26H,4-5,18-19H2,1-3H3,(H,31,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 576.09 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125065946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).