4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride

C27H32Cl2N2O3S — CID 44536196

IUPAC4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)ccc1Cl.Cl
InChIInChI=1S/C27H31ClN2O3S.ClH/c1-18(2)33-27-17-23-12-14-30(4)13-11-22(23)16-26(27)29-34(31,32)24-8-5-20(6-9-24)21-7-10-25(28)19(3)15-21;/h5-10,15-18,29H,11-14H2,1-4H3;1H
InChIKeyWXTFEJDIUAJSRU-UHFFFAOYSA-N
MW535.54 g/mol
LogP6.36
Rot. Bonds6

About 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride

4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride (PubChem CID 44536196) has the molecular formula C27H32Cl2N2O3S and a molecular weight of 535.54 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride
PubChem CID44536196
Molecular FormulaC27H32Cl2N2O3S
Molecular Weight535.54 g/mol
Exact Mass534.15
IUPAC Name4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)ccc1Cl.Cl
InChIInChI=1S/C27H31ClN2O3S.ClH/c1-18(2)33-27-17-23-12-14-30(4)13-11-22(23)16-26(27)29-34(31,32)24-8-5-20(6-9-24)21-7-10-25(28)19(3)15-21;/h5-10,15-18,29H,11-14H2,1-4H3;1H
InChIKeyWXTFEJDIUAJSRU-UHFFFAOYSA-N
XLogP6.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride (CID 44536196) is 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride is Cc1cc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)ccc1Cl.Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride?
The InChIKey is WXTFEJDIUAJSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S.ClH/c1-18(2)33-27-17-23-12-14-30(4)13-11-22(23)16-26(27)29-34(31,32)24-8-5-20(6-9-24)21-7-10-25(28)19(3)15-21;/h5-10,15-18,29H,11-14H2,1-4H3;1H.
What are the key properties of 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride?
4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride has a molecular weight of 535.54 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 44536196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).