(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide

C21H27ClN2O6S — CID 125057636

IUPAC(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1
InChIInChI=1S/C21H27ClN2O6S/c1-13(17-12-16(28-3)8-10-19(17)29-4)23-21(25)14(2)24(31(6,26)27)18-11-15(22)7-9-20(18)30-5/h7-14H,1-6H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyNZACGGLUVOTEFW-KBPBESRZSA-N
MW470.98 g/mol
LogP3.40
Rot. Bonds9

About (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide (PubChem CID 125057636) has the molecular formula C21H27ClN2O6S and a molecular weight of 470.98 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
PubChem CID125057636
Molecular FormulaC21H27ClN2O6S
Molecular Weight470.98 g/mol
Exact Mass470.13
IUPAC Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1
InChIInChI=1S/C21H27ClN2O6S/c1-13(17-12-16(28-3)8-10-19(17)29-4)23-21(25)14(2)24(31(6,26)27)18-11-15(22)7-9-20(18)30-5/h7-14H,1-6H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyNZACGGLUVOTEFW-KBPBESRZSA-N
XLogP3.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133162977
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133235166
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125086719
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 30397994
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125059418
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 100641711
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 125052859
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133262204
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 132662723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide (CID 125057636) is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide is COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is NZACGGLUVOTEFW-KBPBESRZSA-N. The full InChI is InChI=1S/C21H27ClN2O6S/c1-13(17-12-16(28-3)8-10-19(17)29-4)23-21(25)14(2)24(31(6,26)27)18-11-15(22)7-9-20(18)30-5/h7-14H,1-6H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide?
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 470.98 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 125057636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).