N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide

C22H22FNO6S3 — CID 11756106

IUPACN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C22H22FNO6S3/c1-15-8-13-21(22(14-15)33(29,30)20-7-5-4-6-19(20)23)32(27,28)18-11-9-17(10-12-18)16(2)24-31(3,25)26/h4-14,16,24H,1-3H3/t16-/m0/s1
InChIKeyLVSUJQTXHIJZSG-INIZCTEOSA-N
MW511.62 g/mol
LogP3.41
Rot. Bonds7

About N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide

N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 11756106) has the molecular formula C22H22FNO6S3 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID11756106
Molecular FormulaC22H22FNO6S3
Molecular Weight511.62 g/mol
Exact Mass511.06
IUPAC NameN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C22H22FNO6S3/c1-15-8-13-21(22(14-15)33(29,30)20-7-5-4-6-19(20)23)32(27,28)18-11-9-17(10-12-18)16(2)24-31(3,25)26/h4-14,16,24H,1-3H3/t16-/m0/s1
InChIKeyLVSUJQTXHIJZSG-INIZCTEOSA-N
XLogP3.41
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 11756106) is N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is Cc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is LVSUJQTXHIJZSG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FNO6S3/c1-15-8-13-21(22(14-15)33(29,30)20-7-5-4-6-19(20)23)32(27,28)18-11-9-17(10-12-18)16(2)24-31(3,25)26/h4-14,16,24H,1-3H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 511.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 11756106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).