N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C22H31NO3S — CID 72725549

IUPACN-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCC(Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H31NO3S/c1-8-20(13-19-11-15(3)21(26-7)16(4)12-19)23-27(24,25)22-17(5)9-14(2)10-18(22)6/h9-12,20,23H,8,13H2,1-7H3
InChIKeyWNDGXHOAOJXNHG-UHFFFAOYSA-N
MW389.56 g/mol
LogP4.54
Rot. Bonds7

About N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 72725549) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID72725549
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC NameN-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCC(Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H31NO3S/c1-8-20(13-19-11-15(3)21(26-7)16(4)12-19)23-27(24,25)22-17(5)9-14(2)10-18(22)6/h9-12,20,23H,8,13H2,1-7H3
InChIKeyWNDGXHOAOJXNHG-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 72725549) is N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CCC(Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is WNDGXHOAOJXNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-8-20(13-19-11-15(3)21(26-7)16(4)12-19)23-27(24,25)22-17(5)9-14(2)10-18(22)6/h9-12,20,23H,8,13H2,1-7H3.
What are the key properties of N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 389.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 72725549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).