[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride

C22H19Cl2F2NO4S2 — CID 23401791

IUPAC[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
SMILESCc1ccc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(CS(=O)(=O)Cl)c1
InChIInChI=1S/C22H19Cl2F2NO4S2/c1-14-3-9-20(16(11-14)13-32(24,28)29)15(2)27(22-12-18(25)6-10-21(22)26)33(30,31)19-7-4-17(23)5-8-19/h3-12,15H,13H2,1-2H3
InChIKeyIGSRCUIVCLREJB-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.95
Rot. Bonds7

About [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride

[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride (PubChem CID 23401791) has the molecular formula C22H19Cl2F2NO4S2 and a molecular weight of 534.43 g/mol. Its IUPAC name is [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
PubChem CID23401791
Molecular FormulaC22H19Cl2F2NO4S2
Molecular Weight534.43 g/mol
Exact Mass533.01
IUPAC Name[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
SMILESCc1ccc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(CS(=O)(=O)Cl)c1
InChIInChI=1S/C22H19Cl2F2NO4S2/c1-14-3-9-20(16(11-14)13-32(24,28)29)15(2)27(22-12-18(25)6-10-21(22)26)33(30,31)19-7-4-17(23)5-8-19/h3-12,15H,13H2,1-2H3
InChIKeyIGSRCUIVCLREJB-UHFFFAOYSA-N
XLogP5.95
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 139932060
3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22275191
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 87986109
2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate
CID 159031505
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 22275089

Frequently Asked Questions

What is the IUPAC name of [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride?
The IUPAC name of [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride (CID 23401791) is [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride.
What is the SMILES notation for [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride?
The canonical SMILES for [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride is Cc1ccc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(CS(=O)(=O)Cl)c1.
What is the InChIKey of [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride?
The InChIKey is IGSRCUIVCLREJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2NO4S2/c1-14-3-9-20(16(11-14)13-32(24,28)29)15(2)27(22-12-18(25)6-10-21(22)26)33(30,31)19-7-4-17(23)5-8-19/h3-12,15H,13H2,1-2H3.
What are the key properties of [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride?
[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride has a molecular weight of 534.43 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride is sourced from PubChem (CID 23401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).