N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide

C20H27NO4S2 — CID 159770469

IUPACN-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27NO4S2/c1-20(2,3)27(24,25)15-18-9-7-16(8-10-18)5-6-17-11-13-19(14-12-17)21-26(4,22)23/h7-14,21H,5-6,15H2,1-4H3
InChIKeySHAWUNHHVJXPTJ-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.56
Rot. Bonds7

About N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 159770469) has the molecular formula C20H27NO4S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide
PubChem CID159770469
Molecular FormulaC20H27NO4S2
Molecular Weight409.57 g/mol
Exact Mass409.14
IUPAC NameN-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27NO4S2/c1-20(2,3)27(24,25)15-18-9-7-16(8-10-18)5-6-17-11-13-19(14-12-17)21-26(4,22)23/h7-14,21H,5-6,15H2,1-4H3
InChIKeySHAWUNHHVJXPTJ-UHFFFAOYSA-N
XLogP3.56
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
N-[4-[4-(methanesulfonamido)phenyl]-2-methylbutan-2-yl]formamide
CID 88730159
1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
CID 59545292
N-[4-[4-(methylsulfonylmethyl)phenoxy]phenyl]methanesulfonamide
CID 1269047
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958
4-[4-[4-(tert-butylsulfonylmethyl)phenyl]butyl]benzenesulfonamide
CID 157187047
potassium;2-(4-tert-butylphenyl)ethyl-hydroxyazanide;N-(4-methylphenyl)methanesulfonamide
CID 142885263
1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea
CID 110664447
N-[4-(hydrazinylmethyl)phenyl]methanesulfonamide
CID 67149033

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide (CID 159770469) is N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide is CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is SHAWUNHHVJXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S2/c1-20(2,3)27(24,25)15-18-9-7-16(8-10-18)5-6-17-11-13-19(14-12-17)21-26(4,22)23/h7-14,21H,5-6,15H2,1-4H3.
What are the key properties of N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 409.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159770469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).