3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H23NO2S — CID 106513084

IUPAC3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESO=S(=O)(C1CCCCC1)C1CCc2ccccc2NC1
InChIInChI=1S/C16H23NO2S/c18-20(19,14-7-2-1-3-8-14)15-11-10-13-6-4-5-9-16(13)17-12-15/h4-6,9,14-15,17H,1-3,7-8,10-12H2
InChIKeyRVDAZOZRWSTVSL-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.16
Rot. Bonds2

About 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine

3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 106513084) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID106513084
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESO=S(=O)(C1CCCCC1)C1CCc2ccccc2NC1
InChIInChI=1S/C16H23NO2S/c18-20(19,14-7-2-1-3-8-14)15-11-10-13-6-4-5-9-16(13)17-12-15/h4-6,9,14-15,17H,1-3,7-8,10-12H2
InChIKeyRVDAZOZRWSTVSL-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
(3S)-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
CID 124681115
3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314427
1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid
CID 155145512
N-cycloheptyl-N-methyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 54861284
2-methyl-1,2,3,4-tetrahydroquinoline;titanium
CID 158265975
3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103313979
cyclohexyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902751
3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400
5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
CID 10488339
2-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-3-sulfonic acid
CID 167261746

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 106513084) is 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine is O=S(=O)(C1CCCCC1)C1CCc2ccccc2NC1.
What is the InChIKey of 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is RVDAZOZRWSTVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c18-20(19,14-7-2-1-3-8-14)15-11-10-13-6-4-5-9-16(13)17-12-15/h4-6,9,14-15,17H,1-3,7-8,10-12H2.
What are the key properties of 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 293.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 106513084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).