N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline

C23H33NO3S — CID 20720819

IUPACN-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline
SMILESCCCCN(C)c1cc(C)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C23H33NO3S/c1-8-9-12-24(6)19-13-17(4)23(18(5)14-19)28(25,26)20-10-11-22(27-7)21(15-20)16(2)3/h10-11,13-16H,8-9,12H2,1-7H3
InChIKeyZMEVKIYUQJSYKC-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.50
Rot. Bonds8

About N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline

N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline (PubChem CID 20720819) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline.

Molecular Properties

Compound NameN-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline
PubChem CID20720819
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC NameN-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline
SMILESCCCCN(C)c1cc(C)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C23H33NO3S/c1-8-9-12-24(6)19-13-17(4)23(18(5)14-19)28(25,26)20-10-11-22(27-7)21(15-20)16(2)3/h10-11,13-16H,8-9,12H2,1-7H3
InChIKeyZMEVKIYUQJSYKC-UHFFFAOYSA-N
XLogP5.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline?
The IUPAC name of N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline (CID 20720819) is N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline.
What is the SMILES notation for N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline?
The canonical SMILES for N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline is CCCCN(C)c1cc(C)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(C)c1.
What is the InChIKey of N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline?
The InChIKey is ZMEVKIYUQJSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-8-9-12-24(6)19-13-17(4)23(18(5)14-19)28(25,26)20-10-11-22(27-7)21(15-20)16(2)3/h10-11,13-16H,8-9,12H2,1-7H3.
What are the key properties of N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline?
N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline has a molecular weight of 403.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline is sourced from PubChem (CID 20720819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).