N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline

C29H32F3NO3S — CID 157327969

IUPACN-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline
SMILESO=S(=O)(CCCC1CCCCC1)c1cccc(Nc2ccc(OCc3ccccc3)cc2C(F)(F)F)c1
InChIInChI=1S/C29H32F3NO3S/c30-29(31,32)27-20-25(36-21-23-11-5-2-6-12-23)16-17-28(27)33-24-14-7-15-26(19-24)37(34,35)18-8-13-22-9-3-1-4-10-22/h2,5-7,11-12,14-17,19-20,22,33H,1,3-4,8-10,13,18,21H2
InChIKeyWVIHMNDYIGTWIT-UHFFFAOYSA-N
MW531.64 g/mol
LogP8.16
Rot. Bonds10

About N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline

N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline (PubChem CID 157327969) has the molecular formula C29H32F3NO3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline
PubChem CID157327969
Molecular FormulaC29H32F3NO3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline
SMILESO=S(=O)(CCCC1CCCCC1)c1cccc(Nc2ccc(OCc3ccccc3)cc2C(F)(F)F)c1
InChIInChI=1S/C29H32F3NO3S/c30-29(31,32)27-20-25(36-21-23-11-5-2-6-12-23)16-17-28(27)33-24-14-7-15-26(19-24)37(34,35)18-8-13-22-9-3-1-4-10-22/h2,5-7,11-12,14-17,19-20,22,33H,1,3-4,8-10,13,18,21H2
InChIKeyWVIHMNDYIGTWIT-UHFFFAOYSA-N
XLogP8.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-N-[3-(2-fluoro-4-phenylmethoxyanilino)phenyl]propanamide
CID 146295943
N-[3-(3-cyclohexylpropoxy)-5-methylphenyl]-2-cyclopropyl-4-phenylmethoxyaniline
CID 146295836
3-cyclohexyl-N-[2-fluoro-5-(2-methyl-4-phenylmethoxyanilino)phenyl]propanamide
CID 146295880
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
1-N-phenyl-4-phenylmethoxybenzene-1,2-diamine
CID 70695574
4-cyclohexyl-N-(3-ethylsulfonylphenyl)butanamide
CID 86971398
3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid
CID 146295940
2-[3-(cyclohexylmethoxy)phenyl]sulfonylethanamine
CID 25256104
1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
CID 155721797
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
N-(2-cyclopentylethyl)-3-[2-cyclopropyl-4-(pyridin-4-ylmethoxy)anilino]benzamide
CID 146295815
4-ethyl-N-[3-[4-[(4-fluorophenyl)methoxy]-2-(trifluoromethyl)anilino]phenyl]heptanamide;molecular hydrogen
CID 153391721

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline?
The IUPAC name of N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline (CID 157327969) is N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline is O=S(=O)(CCCC1CCCCC1)c1cccc(Nc2ccc(OCc3ccccc3)cc2C(F)(F)F)c1.
What is the InChIKey of N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline?
The InChIKey is WVIHMNDYIGTWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3S/c30-29(31,32)27-20-25(36-21-23-11-5-2-6-12-23)16-17-28(27)33-24-14-7-15-26(19-24)37(34,35)18-8-13-22-9-3-1-4-10-22/h2,5-7,11-12,14-17,19-20,22,33H,1,3-4,8-10,13,18,21H2.
What are the key properties of N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline?
N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline has a molecular weight of 531.64 g/mol, XLogP of 8.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyclohexylpropylsulfonyl)phenyl]-4-phenylmethoxy-2-(trifluoromethyl)aniline is sourced from PubChem (CID 157327969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).