N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide

C23H29NO5S — CID 141041179

IUPACN-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)C)cc(C)c1Oc1ccc(O)c(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C23H29NO5S/c1-14(2)23(26)24-17-11-15(3)22(16(4)12-17)29-18-9-10-20(25)21(13-18)30(27,28)19-7-5-6-8-19/h9-14,19,25H,5-8H2,1-4H3,(H,24,26)
InChIKeyUUDHTEREBCCDHY-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.11
Rot. Bonds6

About N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide

N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide (PubChem CID 141041179) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
PubChem CID141041179
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC NameN-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)C)cc(C)c1Oc1ccc(O)c(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C23H29NO5S/c1-14(2)23(26)24-17-11-15(3)22(16(4)12-17)29-18-9-10-20(25)21(13-18)30(27,28)19-7-5-6-8-19/h9-14,19,25H,5-8H2,1-4H3,(H,24,26)
InChIKeyUUDHTEREBCCDHY-UHFFFAOYSA-N
XLogP5.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide (CID 141041179) is N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide is Cc1cc(NC(=O)C(C)C)cc(C)c1Oc1ccc(O)c(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide?
The InChIKey is UUDHTEREBCCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-14(2)23(26)24-17-11-15(3)22(16(4)12-17)29-18-9-10-20(25)21(13-18)30(27,28)19-7-5-6-8-19/h9-14,19,25H,5-8H2,1-4H3,(H,24,26).
What are the key properties of N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide?
N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide has a molecular weight of 431.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide is sourced from PubChem (CID 141041179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).