(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide

C22H29ClN2O3S — CID 93165363

IUPAC(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O3S/c1-5-21(25(29(4,27)28)19-13-9-12-18(23)15-19)22(26)24-20(14-16(2)3)17-10-7-6-8-11-17/h6-13,15-16,20-21H,5,14H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyMGRAJPOPIGYLNM-NHCUHLMSSA-N
MW437.01 g/mol
LogP4.79
Rot. Bonds9

About (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide (PubChem CID 93165363) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
PubChem CID93165363
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O3S/c1-5-21(25(29(4,27)28)19-13-9-12-18(23)15-19)22(26)24-20(14-16(2)3)17-10-7-6-8-11-17/h6-13,15-16,20-21H,5,14H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyMGRAJPOPIGYLNM-NHCUHLMSSA-N
XLogP4.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
CID 93165371
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550
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
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide?
The IUPAC name of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide (CID 93165363) is (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide.
What is the SMILES notation for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide?
The canonical SMILES for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide is CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide?
The InChIKey is MGRAJPOPIGYLNM-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-5-21(25(29(4,27)28)19-13-9-12-18(23)15-19)22(26)24-20(14-16(2)3)17-10-7-6-8-11-17/h6-13,15-16,20-21H,5,14H2,1-4H3,(H,24,26)/t20-,21-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide?
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide has a molecular weight of 437.01 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide is sourced from PubChem (CID 93165363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).