7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride

C27H29Cl2NO4S — CID 44529470

IUPAC7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride
SMILESCl.O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1O)CCN(C1CCC1)CC2
InChIInChI=1S/C27H28ClNO4S.ClH/c28-22-6-4-19(5-7-22)18-33-24-8-10-25(11-9-24)34(31,32)27-17-21-13-15-29(23-2-1-3-23)14-12-20(21)16-26(27)30;/h4-11,16-17,23,30H,1-3,12-15,18H2;1H
InChIKeyZQMQGFHJMYPQOX-UHFFFAOYSA-N
MW534.51 g/mol
LogP5.83
Rot. Bonds6

About 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride

7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride (PubChem CID 44529470) has the molecular formula C27H29Cl2NO4S and a molecular weight of 534.51 g/mol. Its IUPAC name is 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride.

Molecular Properties

Compound Name7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride
PubChem CID44529470
Molecular FormulaC27H29Cl2NO4S
Molecular Weight534.51 g/mol
Exact Mass533.12
IUPAC Name7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride
SMILESCl.O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1O)CCN(C1CCC1)CC2
InChIInChI=1S/C27H28ClNO4S.ClH/c28-22-6-4-19(5-7-22)18-33-24-8-10-25(11-9-24)34(31,32)27-17-21-13-15-29(23-2-1-3-23)14-12-20(21)16-26(27)30;/h4-11,16-17,23,30H,1-3,12-15,18H2;1H
InChIKeyZQMQGFHJMYPQOX-UHFFFAOYSA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride?
The IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride (CID 44529470) is 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride.
What is the SMILES notation for 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride?
The canonical SMILES for 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride is Cl.O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1O)CCN(C1CCC1)CC2.
What is the InChIKey of 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride?
The InChIKey is ZQMQGFHJMYPQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4S.ClH/c28-22-6-4-19(5-7-22)18-33-24-8-10-25(11-9-24)34(31,32)27-17-21-13-15-29(23-2-1-3-23)14-12-20(21)16-26(27)30;/h4-11,16-17,23,30H,1-3,12-15,18H2;1H.
What are the key properties of 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride?
7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride has a molecular weight of 534.51 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride is sourced from PubChem (CID 44529470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).