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

C20H25ClN2O5S2 — CID 125078900

IUPAC(2R)-2-(3-chloro-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(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O5S2/c1-5-19(23(30(4,27)28)17-8-6-7-16(21)13-17)20(24)22-14(2)15-9-11-18(12-10-15)29(3,25)26/h6-14,19H,5H2,1-4H3,(H,22,24)/t14-,19-/m1/s1
InChIKeyDTRBIZGKSVIWLJ-AUUYWEPGSA-N
MW473.02 g/mol
LogP3.17
Rot. Bonds8

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

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 125078900) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID125078900
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC Name(2R)-2-(3-chloro-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(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O5S2/c1-5-19(23(30(4,27)28)17-8-6-7-16(21)13-17)20(24)22-14(2)15-9-11-18(12-10-15)29(3,25)26/h6-14,19H,5H2,1-4H3,(H,22,24)/t14-,19-/m1/s1
InChIKeyDTRBIZGKSVIWLJ-AUUYWEPGSA-N
XLogP3.17
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 94012383
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
N-[1-(4-ethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133199519
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 125078900) is (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(3-chloro-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(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is DTRBIZGKSVIWLJ-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H25ClN2O5S2/c1-5-19(23(30(4,27)28)17-8-6-7-16(21)13-17)20(24)22-14(2)15-9-11-18(12-10-15)29(3,25)26/h6-14,19H,5H2,1-4H3,(H,22,24)/t14-,19-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide?
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 473.02 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 125078900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).