(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H31ClFN3O5S — CID 100686750

IUPAC(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31ClFN3O5S/c1-19(2)31-28(35)20(3)32(17-21-5-9-23(30)10-6-21)27(34)18-33(24-11-7-22(29)8-12-24)39(36,37)26-15-13-25(38-4)14-16-26/h5-16,19-20H,17-18H2,1-4H3,(H,31,35)/t20-/m0/s1
InChIKeyOAOXTNWOSATNRW-FQEVSTJZSA-N
MW576.09 g/mol
LogP4.62
Rot. Bonds11

About (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100686750) has the molecular formula C28H31ClFN3O5S and a molecular weight of 576.09 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100686750
Molecular FormulaC28H31ClFN3O5S
Molecular Weight576.09 g/mol
Exact Mass575.17
IUPAC Name(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31ClFN3O5S/c1-19(2)31-28(35)20(3)32(17-21-5-9-23(30)10-6-21)27(34)18-33(24-11-7-22(29)8-12-24)39(36,37)26-15-13-25(38-4)14-16-26/h5-16,19-20H,17-18H2,1-4H3,(H,31,35)/t20-/m0/s1
InChIKeyOAOXTNWOSATNRW-FQEVSTJZSA-N
XLogP4.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687494
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680767
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132688789
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100686739
(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100685551
2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194985
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692146
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100686896
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687345
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058943
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132684840
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100686750) is (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is OAOXTNWOSATNRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31ClFN3O5S/c1-19(2)31-28(35)20(3)32(17-21-5-9-23(30)10-6-21)27(34)18-33(24-11-7-22(29)8-12-24)39(36,37)26-15-13-25(38-4)14-16-26/h5-16,19-20H,17-18H2,1-4H3,(H,31,35)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 576.09 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100686750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).