7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C11H15Cl2NO2S — CID 21242898

IUPAC7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCS(=O)(=O)c1cc2c(cc1Cl)CCNCC2.Cl
InChIInChI=1S/C11H14ClNO2S.ClH/c1-16(14,15)11-7-9-3-5-13-4-2-8(9)6-10(11)12;/h6-7,13H,2-5H2,1H3;1H
InChIKeyXIHVDPFLIPCWFA-UHFFFAOYSA-N
MW296.22 g/mol
LogP1.85
Rot. Bonds1

About 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 21242898) has the molecular formula C11H15Cl2NO2S and a molecular weight of 296.22 g/mol. Its IUPAC name is 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID21242898
Molecular FormulaC11H15Cl2NO2S
Molecular Weight296.22 g/mol
Exact Mass295.02
IUPAC Name7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCS(=O)(=O)c1cc2c(cc1Cl)CCNCC2.Cl
InChIInChI=1S/C11H14ClNO2S.ClH/c1-16(14,15)11-7-9-3-5-13-4-2-8(9)6-10(11)12;/h6-7,13H,2-5H2,1H3;1H
InChIKeyXIHVDPFLIPCWFA-UHFFFAOYSA-N
XLogP1.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 21242898) is 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is CS(=O)(=O)c1cc2c(cc1Cl)CCNCC2.Cl.
What is the InChIKey of 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is XIHVDPFLIPCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S.ClH/c1-16(14,15)11-7-9-3-5-13-4-2-8(9)6-10(11)12;/h6-7,13H,2-5H2,1H3;1H.
What are the key properties of 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 296.22 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 21242898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).