1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane

C22H34N2O2S — CID 25191101

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C22H34N2O2S/c1-22(2,3)19-7-9-20(10-8-19)27(25,26)24-12-4-11-23(13-14-24)21-16-17-5-6-18(21)15-17/h7-10,17-18,21H,4-6,11-16H2,1-3H3
InChIKeyYGRHRIIOPNIBKB-UHFFFAOYSA-N
MW390.59 g/mol
LogP3.87
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane

1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane (PubChem CID 25191101) has the molecular formula C22H34N2O2S and a molecular weight of 390.59 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
PubChem CID25191101
Molecular FormulaC22H34N2O2S
Molecular Weight390.59 g/mol
Exact Mass390.23
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C22H34N2O2S/c1-22(2,3)19-7-9-20(10-8-19)27(25,26)24-12-4-11-23(13-14-24)21-16-17-5-6-18(21)15-17/h7-10,17-18,21H,4-6,11-16H2,1-3H3
InChIKeyYGRHRIIOPNIBKB-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane with MolForge

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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
CID 1459965
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 11878975
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 6942192
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 7108898
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 7325644
N-[4-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 11903190
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 6551053
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 43009333
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
CID 7325613

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane (CID 25191101) is 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane is CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(C3CC4CCC3C4)CC2)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is YGRHRIIOPNIBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S/c1-22(2,3)19-7-9-20(10-8-19)27(25,26)24-12-4-11-23(13-14-24)21-16-17-5-6-18(21)15-17/h7-10,17-18,21H,4-6,11-16H2,1-3H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 390.59 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 25191101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).