4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride

C19H25ClN2O5S2 — CID 70433086

IUPAC4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(C2CNCCc3cc(S(C)(=O)=O)c(OC)cc32)cc1.Cl
InChIInChI=1S/C19H24N2O5S2.ClH/c1-20-28(24,25)15-6-4-13(5-7-15)17-12-21-9-8-14-10-19(27(3,22)23)18(26-2)11-16(14)17;/h4-7,10-11,17,20-21H,8-9,12H2,1-3H3;1H
InChIKeyMWIDYHIDJWCWFD-UHFFFAOYSA-N
MW461.01 g/mol
LogP1.71
Rot. Bonds5

About 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride

4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 70433086) has the molecular formula C19H25ClN2O5S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride
PubChem CID70433086
Molecular FormulaC19H25ClN2O5S2
Molecular Weight461.01 g/mol
Exact Mass460.09
IUPAC Name4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(C2CNCCc3cc(S(C)(=O)=O)c(OC)cc32)cc1.Cl
InChIInChI=1S/C19H24N2O5S2.ClH/c1-20-28(24,25)15-6-4-13(5-7-15)17-12-21-9-8-14-10-19(27(3,22)23)18(26-2)11-16(14)17;/h4-7,10-11,17,20-21H,8-9,12H2,1-3H3;1H
InChIKeyMWIDYHIDJWCWFD-UHFFFAOYSA-N
XLogP1.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride (CID 70433086) is 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride is CNS(=O)(=O)c1ccc(C2CNCCc3cc(S(C)(=O)=O)c(OC)cc32)cc1.Cl.
What is the InChIKey of 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is MWIDYHIDJWCWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S2.ClH/c1-20-28(24,25)15-6-4-13(5-7-15)17-12-21-9-8-14-10-19(27(3,22)23)18(26-2)11-16(14)17;/h4-7,10-11,17,20-21H,8-9,12H2,1-3H3;1H.
What are the key properties of 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride?
4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 461.01 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-8-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70433086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).