3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline

C27H30N2O2S — CID 158518820

IUPAC3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline
SMILESO=S(=O)(CCCC1CCCC1)c1cccc(Nc2ccc(/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C27H30N2O2S/c30-32(31,19-5-9-22-6-1-2-7-22)27-11-3-10-26(20-27)29-25-16-14-23(15-17-25)12-13-24-8-4-18-28-21-24/h3-4,8,10-18,20-22,29H,1-2,5-7,9,19H2/b13-12+
InChIKeyMGNNSVMARIKNRX-OUKQBFOZSA-N
MW446.62 g/mol
LogP6.74
Rot. Bonds9

About 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline

3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline (PubChem CID 158518820) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline.

Molecular Properties

Compound Name3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline
PubChem CID158518820
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline
SMILESO=S(=O)(CCCC1CCCC1)c1cccc(Nc2ccc(/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C27H30N2O2S/c30-32(31,19-5-9-22-6-1-2-7-22)27-11-3-10-26(20-27)29-25-16-14-23(15-17-25)12-13-24-8-4-18-28-21-24/h3-4,8,10-18,20-22,29H,1-2,5-7,9,19H2/b13-12+
InChIKeyMGNNSVMARIKNRX-OUKQBFOZSA-N
XLogP6.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
The IUPAC name of 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline (CID 158518820) is 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline.
What is the SMILES notation for 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
The canonical SMILES for 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline is O=S(=O)(CCCC1CCCC1)c1cccc(Nc2ccc(/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
The InChIKey is MGNNSVMARIKNRX-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H30N2O2S/c30-32(31,19-5-9-22-6-1-2-7-22)27-11-3-10-26(20-27)29-25-16-14-23(15-17-25)12-13-24-8-4-18-28-21-24/h3-4,8,10-18,20-22,29H,1-2,5-7,9,19H2/b13-12+.
What are the key properties of 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline?
3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline has a molecular weight of 446.62 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpropylsulfonyl)-N-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]aniline is sourced from PubChem (CID 158518820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).