N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide

C23H25NO8S3 — CID 46880729

IUPACN-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccc(O[11CH3])cc2)c1
InChIInChI=1S/C23H25NO8S3/c1-16(24-33(4,25)26)17-5-10-20(11-6-17)34(27,28)22-14-9-19(32-3)15-23(22)35(29,30)21-12-7-18(31-2)8-13-21/h5-16,24H,1-4H3/i2-1
InChIKeyNXODIUKWAVUFGF-JVVVGQRLSA-N
MW538.65 g/mol
LogP2.98
Rot. Bonds9

About N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide

N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 46880729) has the molecular formula C23H25NO8S3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID46880729
Molecular FormulaC23H25NO8S3
Molecular Weight538.65 g/mol
Exact Mass538.09
IUPAC NameN-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccc(O[11CH3])cc2)c1
InChIInChI=1S/C23H25NO8S3/c1-16(24-33(4,25)26)17-5-10-20(11-6-17)34(27,28)22-14-9-19(32-3)15-23(22)35(29,30)21-12-7-18(31-2)8-13-21/h5-16,24H,1-4H3/i2-1
InChIKeyNXODIUKWAVUFGF-JVVVGQRLSA-N
XLogP2.98
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[(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
N-((S)-1-{4-[2-(4-Chloro-benzenesulfonyl)-4-methoxy-benzenesulfonyl]-phenyl}-ethyl)-methanesulfonamide
CID 44404903
N-((S)-1-{4-[4-Methoxy-2-(4-methoxy-benzenesulfonyl)-benzyl]-phenyl}-ethyl)-methanesulfonamide
CID 44404927
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-(2-methoxyethoxy)phenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10461605
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-hydroxyphenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10483071
N-((S)-1-{4-[4-Methoxy-2-(4-methoxy-benzenesulfonyl)-benzenesulfonyl]-phenyl}-ethyl)-propionamide
CID 44390834
N-[(S)-1-(4-{1-[2-(2-Fluoro-benzenesulfonyl)-4-trifluoromethoxy-phenyl]-vinyl}-phenyl)-ethyl]-methanesulfonamide
CID 44404882

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 46880729) is N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is COc1ccc(S(=O)(=O)c2ccc(C(C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccc(O[11CH3])cc2)c1.
What is the InChIKey of N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is NXODIUKWAVUFGF-JVVVGQRLSA-N. The full InChI is InChI=1S/C23H25NO8S3/c1-16(24-33(4,25)26)17-5-10-20(11-6-17)34(27,28)22-14-9-19(32-3)15-23(22)35(29,30)21-12-7-18(31-2)8-13-21/h5-16,24H,1-4H3/i2-1.
What are the key properties of N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 46880729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).