2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C18H21ClN2O5S2 — CID 30219626

IUPAC2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClN2O5S2/c1-13(14-8-10-15(11-9-14)27(2,23)24)20-18(22)12-21(28(3,25)26)17-7-5-4-6-16(17)19/h4-11,13H,12H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyNJNJZBDFRLBOHS-ZDUSSCGKSA-N
MW444.96 g/mol
LogP2.39
Rot. Bonds7

About 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 30219626) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID30219626
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClN2O5S2/c1-13(14-8-10-15(11-9-14)27(2,23)24)20-18(22)12-21(28(3,25)26)17-7-5-4-6-16(17)19/h4-11,13H,12H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyNJNJZBDFRLBOHS-ZDUSSCGKSA-N
XLogP2.39
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43896263
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 36612731
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30223744
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92646148
2-(2-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 28633697
2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 30219526
2-(2-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 99958229
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30215942
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43892979
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30208372
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43915518

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 30219626) is 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is C[C@H](NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is NJNJZBDFRLBOHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-13(14-8-10-15(11-9-14)27(2,23)24)20-18(22)12-21(28(3,25)26)17-7-5-4-6-16(17)19/h4-11,13H,12H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 444.96 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 30219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).