1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea

C21H31N3O4S — CID 3220699

IUPAC1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCOc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)NC2CCCCC2)C3)cc1
InChIInChI=1S/C21H31N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h9-12,15-18H,2-8,13-14H2,1H3,(H2,22,23,25)
InChIKeyMLRTUTVJAAIXTO-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.01
Rot. Bonds5

About 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea

1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 3220699) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID3220699
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCOc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)NC2CCCCC2)C3)cc1
InChIInChI=1S/C21H31N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h9-12,15-18H,2-8,13-14H2,1H3,(H2,22,23,25)
InChIKeyMLRTUTVJAAIXTO-UHFFFAOYSA-N
XLogP3.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 3220699) is 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea is COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)NC2CCCCC2)C3)cc1.
What is the InChIKey of 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is MLRTUTVJAAIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h9-12,15-18H,2-8,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 421.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 3220699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).