(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

C21H26Cl2N2O3S — CID 125083131

IUPAC(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H26Cl2N2O3S/c1-12-9-14(3)18(10-13(12)2)15(4)24-21(26)16(5)25(29(6,27)28)20-11-17(22)7-8-19(20)23/h7-11,15-16H,1-6H3,(H,24,26)/t15-,16+/m1/s1
InChIKeyNFHWNMWROPHEKQ-CVEARBPZSA-N
MW457.42 g/mol
LogP4.95
Rot. Bonds6

About (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (PubChem CID 125083131) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
PubChem CID125083131
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H26Cl2N2O3S/c1-12-9-14(3)18(10-13(12)2)15(4)24-21(26)16(5)25(29(6,27)28)20-11-17(22)7-8-19(20)23/h7-11,15-16H,1-6H3,(H,24,26)/t15-,16+/m1/s1
InChIKeyNFHWNMWROPHEKQ-CVEARBPZSA-N
XLogP4.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130786
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130784
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125086719
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823143
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-pentan-2-yl]propanamide
CID 8991613
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 46772725
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 94026989
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (CID 125083131) is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is Cc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The InChIKey is NFHWNMWROPHEKQ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-12-9-14(3)18(10-13(12)2)15(4)24-21(26)16(5)25(29(6,27)28)20-11-17(22)7-8-19(20)23/h7-11,15-16H,1-6H3,(H,24,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide has a molecular weight of 457.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 125083131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).