6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine

C19H26ClNO2S — CID 58125711

IUPAC6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3c(Cl)cncc3C2)CC1
InChIInChI=1S/C19H26ClNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)15-8-16-10-21-11-18(20)17(16)9-15/h9-11,13-14H,4-8,12H2,1-3H3
InChIKeyILSFHGJUAVFHFD-UHFFFAOYSA-N
MW367.94 g/mol
LogP4.69
Rot. Bonds3

About 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine

6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine (PubChem CID 58125711) has the molecular formula C19H26ClNO2S and a molecular weight of 367.94 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine
PubChem CID58125711
Molecular FormulaC19H26ClNO2S
Molecular Weight367.94 g/mol
Exact Mass367.14
IUPAC Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3c(Cl)cncc3C2)CC1
InChIInChI=1S/C19H26ClNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)15-8-16-10-21-11-18(20)17(16)9-15/h9-11,13-14H,4-8,12H2,1-3H3
InChIKeyILSFHGJUAVFHFD-UHFFFAOYSA-N
XLogP4.69
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.94
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 71532118
4-[(3-Chlorophenyl)methylsulfonylmethyl]pyridine
CID 91652494
(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide
CID 96571900
3,5-dichloro-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyridine
CID 99933679
2-Chloro-3-(difluoromethyl)-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917463
2-Chloro-3-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917500
3-Chloro-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917652
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine
CID 58125615
2,5-Dichloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
CID 59396083
2-Chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
CID 89045610
5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine
CID 130286264
3-Chloro-4-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine
CID 141234920

Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine?
The IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine (CID 58125711) is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine.
What is the SMILES notation for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine?
The canonical SMILES for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3c(Cl)cncc3C2)CC1.
What is the InChIKey of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine?
The InChIKey is ILSFHGJUAVFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)15-8-16-10-21-11-18(20)17(16)9-15/h9-11,13-14H,4-8,12H2,1-3H3.
What are the key properties of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine?
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine has a molecular weight of 367.94 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine is sourced from PubChem (CID 58125711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).