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

C28H30Cl2FN3O5S — CID 125067025

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30Cl2FN3O5S/c1-4-26(28(36)32-3)33(17-19-6-7-20(29)16-25(19)30)27(35)18-34(22-10-8-21(31)9-11-22)40(37,38)24-14-12-23(13-15-24)39-5-2/h6-16,26H,4-5,17-18H2,1-3H3,(H,32,36)/t26-/m1/s1
InChIKeyVMRQAYMCHGUJPH-AREMUKBSSA-N
MW610.54 g/mol
LogP5.28
Rot. Bonds12

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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 125067025) has the molecular formula C28H30Cl2FN3O5S and a molecular weight of 610.54 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
PubChem CID125067025
Molecular FormulaC28H30Cl2FN3O5S
Molecular Weight610.54 g/mol
Exact Mass609.13
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30Cl2FN3O5S/c1-4-26(28(36)32-3)33(17-19-6-7-20(29)16-25(19)30)27(35)18-34(22-10-8-21(31)9-11-22)40(37,38)24-14-12-23(13-15-24)39-5-2/h6-16,26H,4-5,17-18H2,1-3H3,(H,32,36)/t26-/m1/s1
InChIKeyVMRQAYMCHGUJPH-AREMUKBSSA-N
XLogP5.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587325
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100721395
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125089657
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
CID 125065946
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645960
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100573349
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125054053
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696497
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 100580069
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125092640
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050216
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132757307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide (CID 125067025) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is VMRQAYMCHGUJPH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O5S/c1-4-26(28(36)32-3)33(17-19-6-7-20(29)16-25(19)30)27(35)18-34(22-10-8-21(31)9-11-22)40(37,38)24-14-12-23(13-15-24)39-5-2/h6-16,26H,4-5,17-18H2,1-3H3,(H,32,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 610.54 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125067025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).