2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole

C22H31NO3S — CID 58125644

IUPAC2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole
SMILESCOc1cccc(C2=CCC(C3CCC(CS(=O)(=O)C(C)(C)C)CC3)=N2)c1
InChIInChI=1S/C22H31NO3S/c1-22(2,3)27(24,25)15-16-8-10-17(11-9-16)20-12-13-21(23-20)18-6-5-7-19(14-18)26-4/h5-7,13-14,16-17H,8-12,15H2,1-4H3
InChIKeyPHVJPOMEQUQOAG-UHFFFAOYSA-N
MW389.56 g/mol
LogP4.90
Rot. Bonds5

About 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole

2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole (PubChem CID 58125644) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole
PubChem CID58125644
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole
SMILESCOc1cccc(C2=CCC(C3CCC(CS(=O)(=O)C(C)(C)C)CC3)=N2)c1
InChIInChI=1S/C22H31NO3S/c1-22(2,3)27(24,25)15-16-8-10-17(11-9-16)20-12-13-21(23-20)18-6-5-7-19(14-18)26-4/h5-7,13-14,16-17H,8-12,15H2,1-4H3
InChIKeyPHVJPOMEQUQOAG-UHFFFAOYSA-N
XLogP4.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole
CID 58125664
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine
CID 152950054
3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one
CID 58042583
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
CID 53272487
2-[4-cyclopropyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82437265
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
N-[[4-[[5-(3-methoxyphenyl)-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 59231588
2-cyclopropyl-6-(3-methoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106515306
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole?
The IUPAC name of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole (CID 58125644) is 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole.
What is the SMILES notation for 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole?
The canonical SMILES for 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole is COc1cccc(C2=CCC(C3CCC(CS(=O)(=O)C(C)(C)C)CC3)=N2)c1.
What is the InChIKey of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole?
The InChIKey is PHVJPOMEQUQOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-22(2,3)27(24,25)15-16-8-10-17(11-9-16)20-12-13-21(23-20)18-6-5-7-19(14-18)26-4/h5-7,13-14,16-17H,8-12,15H2,1-4H3.
What are the key properties of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole?
2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole has a molecular weight of 389.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole is sourced from PubChem (CID 58125644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).