N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C22H31NO3S — CID 90498631

IUPACN-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC(C)(O)CCc2ccccc2)c(C)c1C
InChIInChI=1S/C22H31NO3S/c1-15-16(2)18(4)21(19(5)17(15)3)27(25,26)23-14-22(6,24)13-12-20-10-8-7-9-11-20/h7-11,23-24H,12-14H2,1-6H3
InChIKeyLZAOLVAVPYAFDH-UHFFFAOYSA-N
MW389.56 g/mol
LogP3.89
Rot. Bonds7

About N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 90498631) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID90498631
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC(C)(O)CCc2ccccc2)c(C)c1C
InChIInChI=1S/C22H31NO3S/c1-15-16(2)18(4)21(19(5)17(15)3)27(25,26)23-14-22(6,24)13-12-20-10-8-7-9-11-20/h7-11,23-24H,12-14H2,1-6H3
InChIKeyLZAOLVAVPYAFDH-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498613
1-(2-chlorophenyl)-N-(2-hydroxy-2-methyl-4-phenylbutyl)methanesulfonamide
CID 90498609
1-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]methanesulfonamide
CID 95986127
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-phenylethanesulfonamide
CID 103697669
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-methylbenzamide
CID 90498445
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
2-methyl-1-(2-methylpropylamino)-4-phenylbutan-2-ol
CID 62774344
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
CID 95984417
3,5-dimethyl-1-phenylhexan-3-ol
CID 12643765

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 90498631) is N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCC(C)(O)CCc2ccccc2)c(C)c1C.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is LZAOLVAVPYAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-15-16(2)18(4)21(19(5)17(15)3)27(25,26)23-14-22(6,24)13-12-20-10-8-7-9-11-20/h7-11,23-24H,12-14H2,1-6H3.
What are the key properties of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 389.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 90498631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).