(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide

C20H25ClN2O5S — CID 94027037

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O5S/c1-5-17(23(29(4,25)26)16-9-7-15(21)8-10-16)20(24)22-13-14-6-11-18(27-2)19(12-14)28-3/h6-12,17H,5,13H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyILPMYRWXSDTMKX-QGZVFWFLSA-N
MW440.95 g/mol
LogP3.22
Rot. Bonds9

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide (PubChem CID 94027037) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
PubChem CID94027037
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O5S/c1-5-17(23(29(4,25)26)16-9-7-15(21)8-10-16)20(24)22-13-14-6-11-18(27-2)19(12-14)28-3/h6-12,17H,5,13H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyILPMYRWXSDTMKX-QGZVFWFLSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 98055495
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide
CID 100763029
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133187340
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
(2S)-2-(4-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 29419335
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
N-[(2,5-diethylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133200028
N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132672211

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide (CID 94027037) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide is CC[C@H](C(=O)NCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
The InChIKey is ILPMYRWXSDTMKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-5-17(23(29(4,25)26)16-9-7-15(21)8-10-16)20(24)22-13-14-6-11-18(27-2)19(12-14)28-3/h6-12,17H,5,13H2,1-4H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide has a molecular weight of 440.95 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 94027037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).