2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

C18H21ClN2O5S2 — CID 43895448

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClN2O5S2/c1-13(14-7-9-17(10-8-14)27(2,23)24)20-18(22)12-21(28(3,25)26)16-6-4-5-15(19)11-16/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyITSRTLCGYOVULT-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.39
Rot. Bonds7

About 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 43895448) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID43895448
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClN2O5S2/c1-13(14-7-9-17(10-8-14)27(2,23)24)20-18(22)12-21(28(3,25)26)16-6-4-5-15(19)11-16/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyITSRTLCGYOVULT-UHFFFAOYSA-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-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43895447
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344
2-(3-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30303519
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92672006
3-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113143785
2-(2-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30219626
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133160802
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30223744
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30245380
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
2-(3-chloro-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633983

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 43895448) is 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is CC(NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is ITSRTLCGYOVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-13(14-7-9-17(10-8-14)27(2,23)24)20-18(22)12-21(28(3,25)26)16-6-4-5-15(19)11-16/h4-11,13H,12H2,1-3H3,(H,20,22).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[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-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 43895448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).