(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide

C20H24ClFN2O5S2 — CID 125086242

IUPAC(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H24ClFN2O5S2/c1-5-19(24(31(4,28)29)15-8-11-18(22)17(21)12-15)20(25)23-13(2)14-6-9-16(10-7-14)30(3,26)27/h6-13,19H,5H2,1-4H3,(H,23,25)/t13-,19+/m1/s1
InChIKeyUYIUVTHWFDUOIC-YJYMSZOUSA-N
MW491.01 g/mol
LogP3.30
Rot. Bonds8

About (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide

(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 125086242) has the molecular formula C20H24ClFN2O5S2 and a molecular weight of 491.01 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID125086242
Molecular FormulaC20H24ClFN2O5S2
Molecular Weight491.01 g/mol
Exact Mass490.08
IUPAC Name(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H24ClFN2O5S2/c1-5-19(24(31(4,28)29)15-8-11-18(22)17(21)12-15)20(25)23-13(2)14-6-9-16(10-7-14)30(3,26)27/h6-13,19H,5H2,1-4H3,(H,23,25)/t13-,19+/m1/s1
InChIKeyUYIUVTHWFDUOIC-YJYMSZOUSA-N
XLogP3.30
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
CID 133228988
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125083737
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125080118
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 125086242) is (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is UYIUVTHWFDUOIC-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H24ClFN2O5S2/c1-5-19(24(31(4,28)29)15-8-11-18(22)17(21)12-15)20(25)23-13(2)14-6-9-16(10-7-14)30(3,26)27/h6-13,19H,5H2,1-4H3,(H,23,25)/t13-,19+/m1/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 491.01 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 125086242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).