(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H29Cl2F2N3O4S — CID 100543447

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C28H29Cl2F2N3O4S/c1-18(2)33-28(37)26(14-19-8-5-4-6-9-19)34(16-21-22(29)10-7-11-23(21)30)27(36)17-35(40(3,38)39)20-12-13-24(31)25(32)15-20/h4-13,15,18,26H,14,16-17H2,1-3H3,(H,33,37)/t26-/m0/s1
InChIKeyVCIAGCWAHAQWJY-SANMLTNESA-N
MW612.53 g/mol
LogP5.20
Rot. Bonds11

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100543447) has the molecular formula C28H29Cl2F2N3O4S and a molecular weight of 612.53 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100543447
Molecular FormulaC28H29Cl2F2N3O4S
Molecular Weight612.53 g/mol
Exact Mass611.12
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C28H29Cl2F2N3O4S/c1-18(2)33-28(37)26(14-19-8-5-4-6-9-19)34(16-21-22(29)10-7-11-23(21)30)27(36)17-35(40(3,38)39)20-12-13-24(31)25(32)15-20/h4-13,15,18,26H,14,16-17H2,1-3H3,(H,33,37)/t26-/m0/s1
InChIKeyVCIAGCWAHAQWJY-SANMLTNESA-N
XLogP5.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543106
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541962
2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133265404
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542448
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541926
2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153970
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541749
(2R)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542290
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541783
2-[(2,6-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154008
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196000
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100543447) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is VCIAGCWAHAQWJY-SANMLTNESA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O4S/c1-18(2)33-28(37)26(14-19-8-5-4-6-9-19)34(16-21-22(29)10-7-11-23(21)30)27(36)17-35(40(3,38)39)20-12-13-24(31)25(32)15-20/h4-13,15,18,26H,14,16-17H2,1-3H3,(H,33,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 612.53 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100543447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).