7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride

C17H27ClN2O2S — CID 120858501

IUPAC7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CC1CCCNC1)CC2.Cl
InChIInChI=1S/C17H26N2O2S.ClH/c1-22(20,21)17-5-4-15-6-9-19(10-7-16(15)11-17)13-14-3-2-8-18-12-14;/h4-5,11,14,18H,2-3,6-10,12-13H2,1H3;1H
InChIKeyVJJIYQRBCCVPCR-UHFFFAOYSA-N
MW358.94 g/mol
LogP1.91
Rot. Bonds3

About 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride

7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride (PubChem CID 120858501) has the molecular formula C17H27ClN2O2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
PubChem CID120858501
Molecular FormulaC17H27ClN2O2S
Molecular Weight358.94 g/mol
Exact Mass358.15
IUPAC Name7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CC1CCCNC1)CC2.Cl
InChIInChI=1S/C17H26N2O2S.ClH/c1-22(20,21)17-5-4-15-6-9-19(10-7-16(15)11-17)13-14-3-2-8-18-12-14;/h4-5,11,14,18H,2-3,6-10,12-13H2,1H3;1H
InChIKeyVJJIYQRBCCVPCR-UHFFFAOYSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 120847784
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408753
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-ol;hydrochloride
CID 119930578
6-bromo-2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120850519
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 24703662
N-methyl-N-(piperidin-3-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106630837
N-(2-piperidin-3-ylethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 119979394
4-fluoro-N-[1-(piperidin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide;hydrochloride
CID 119930553
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
3-acetyl-N-piperidin-3-yl-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide;hydrochloride
CID 120999503
N-[(3S)-piperidin-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120716762
N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 120723735

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
The IUPAC name of 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride (CID 120858501) is 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride.
What is the SMILES notation for 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
The canonical SMILES for 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride is CS(=O)(=O)c1ccc2c(c1)CCN(CC1CCCNC1)CC2.Cl.
What is the InChIKey of 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
The InChIKey is VJJIYQRBCCVPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.ClH/c1-22(20,21)17-5-4-15-6-9-19(10-7-16(15)11-17)13-14-3-2-8-18-12-14;/h4-5,11,14,18H,2-3,6-10,12-13H2,1H3;1H.
What are the key properties of 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride?
7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride is sourced from PubChem (CID 120858501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).