1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide

C24H23F4NO8S3 — CID 10461605

IUPAC1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C24H23F4NO8S3/c1-16(29-40(34,35)24(26,27)28)17-7-10-19(11-8-17)38(30,31)22-12-9-18(37-14-13-36-2)15-23(22)39(32,33)21-6-4-3-5-20(21)25/h3-12,15-16,29H,13-14H2,1-2H3/t16-/m0/s1
InChIKeyDSEHSTJUDXRTMH-INIZCTEOSA-N
MW625.64 g/mol
LogP4.02
Rot. Bonds11

About 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide

1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10461605) has the molecular formula C24H23F4NO8S3 and a molecular weight of 625.64 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10461605
Molecular FormulaC24H23F4NO8S3
Molecular Weight625.64 g/mol
Exact Mass625.05
IUPAC Name1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCOCCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C24H23F4NO8S3/c1-16(29-40(34,35)24(26,27)28)17-7-10-19(11-8-17)38(30,31)22-12-9-18(37-14-13-36-2)15-23(22)39(32,33)21-6-4-3-5-20(21)25/h3-12,15-16,29H,13-14H2,1-2H3/t16-/m0/s1
InChIKeyDSEHSTJUDXRTMH-INIZCTEOSA-N
XLogP4.02
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[[4-Methoxy-2-[(4-methoxyphenyl)sulfonyl]phenyl]sulfonyl]phenyl]ethyl]methanesulfonamide
CID 10324989
2,2,2-Trifluoro-N-((S)-1-{4-[4-methoxy-2-(4-methoxy-benzenesulfonyl)-benzenesulfonyl]-phenyl}-ethyl)-acetamide
CID 11226720
N-((S)-1-{4-[2-(2-Fluoro-benzenesulfonyl)-4-trifluoromethoxy-benzyl]-phenyl}-ethyl)-methanesulfonamide
CID 44404933
(S)-N-(1-(4-(4-ethoxy-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)trifluoromethanesulfonamide
CID 44440494
N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
CID 46880729
N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]ethanesulfonamide
CID 44390833
N-{(S)-1-[4-(2-Benzenesulfonyl-4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-methanesulfonamide
CID 44404898
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-hydroxyphenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10483071
N-[(S)-1-(4-{1-[2-(2-Fluoro-benzenesulfonyl)-4-trifluoromethoxy-phenyl]-vinyl}-phenyl)-ethyl]-methanesulfonamide
CID 44404882
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-(trifluoromethoxy)phenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10349119
N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]butane-1-sulfonamide
CID 44390767
N-((S)-1-{4-[4-Methoxy-2-(4-methoxy-benzenesulfonyl)-benzenesulfonyl]-phenyl}-ethyl)-benzenesulfonamide
CID 44390779

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10461605) is 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is COCCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is DSEHSTJUDXRTMH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F4NO8S3/c1-16(29-40(34,35)24(26,27)28)17-7-10-19(11-8-17)38(30,31)22-12-9-18(37-14-13-36-2)15-23(22)39(32,33)21-6-4-3-5-20(21)25/h3-12,15-16,29H,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 625.64 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonyl-4-(2-methoxyethoxy)phenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10461605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).