6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine

C19H26ClNO2S — CID 58125551

IUPAC6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3c(ccnc3Cl)C2)CC1
InChIInChI=1S/C19H26ClNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)16-10-15-8-9-21-18(20)17(15)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyMWECBWBMRIWJCX-UHFFFAOYSA-N
MW367.94 g/mol
LogP4.69
Rot. Bonds3

About 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine

6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine (PubChem CID 58125551) has the molecular formula C19H26ClNO2S and a molecular weight of 367.94 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine
PubChem CID58125551
Molecular FormulaC19H26ClNO2S
Molecular Weight367.94 g/mol
Exact Mass367.14
IUPAC Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3c(ccnc3Cl)C2)CC1
InChIInChI=1S/C19H26ClNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)16-10-15-8-9-21-18(20)17(15)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyMWECBWBMRIWJCX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 3050824
CID 3050824
CID 45266375
CID 45266375
CID 162645665
CID 162645665
CID 162646283
CID 162646283
CID 162658963
CID 162658963
CID 162661446
CID 162661446
CID 162673445
CID 162673445
CID 2820486
CID 2820486
CID 9681853
CID 9681853
CID 162658393
CID 162658393
CID 162644386
CID 162644386
CID 162673292
CID 162673292

Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine?
The IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine (CID 58125551) is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine.
What is the SMILES notation for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine?
The canonical SMILES for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3c(ccnc3Cl)C2)CC1.
What is the InChIKey of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine?
The InChIKey is MWECBWBMRIWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2S/c1-19(2,3)24(22,23)12-13-4-6-14(7-5-13)16-10-15-8-9-21-18(20)17(15)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3.
What are the key properties of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine?
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-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]-1-chloro-5H-cyclopenta[c]pyridine is sourced from PubChem (CID 58125551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).