7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine

C23H31NO2S — CID 67228381

IUPAC7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCN1CCc2ccc(CS(=O)(=O)c3ccc(C(C)C)cc3)cc2CC1
InChIInChI=1S/C23H31NO2S/c1-4-13-24-14-11-21-6-5-19(16-22(21)12-15-24)17-27(25,26)23-9-7-20(8-10-23)18(2)3/h5-10,16,18H,4,11-15,17H2,1-3H3
InChIKeyUDKALYUKMDQUGC-UHFFFAOYSA-N
MW385.57 g/mol
LogP4.59
Rot. Bonds6

About 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine

7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67228381) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67228381
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC Name7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCN1CCc2ccc(CS(=O)(=O)c3ccc(C(C)C)cc3)cc2CC1
InChIInChI=1S/C23H31NO2S/c1-4-13-24-14-11-21-6-5-19(16-22(21)12-15-24)17-27(25,26)23-9-7-20(8-10-23)18(2)3/h5-10,16,18H,4,11-15,17H2,1-3H3
InChIKeyUDKALYUKMDQUGC-UHFFFAOYSA-N
XLogP4.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
4-propan-2-yl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 51110179
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
CID 143182411
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene
CID 70208606
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine
CID 70208605
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
CID 69241138
7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882673
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681

Frequently Asked Questions

What is the IUPAC name of 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine (CID 67228381) is 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine is CCCN1CCc2ccc(CS(=O)(=O)c3ccc(C(C)C)cc3)cc2CC1.
What is the InChIKey of 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UDKALYUKMDQUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-4-13-24-14-11-21-6-5-19(16-22(21)12-15-24)17-27(25,26)23-9-7-20(8-10-23)18(2)3/h5-10,16,18H,4,11-15,17H2,1-3H3.
What are the key properties of 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 385.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-propan-2-ylphenyl)sulfonylmethyl]-3-propyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67228381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).