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

C27H31ClN2O3S — CID 44536197

IUPAC4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)ccc1Cl
InChIInChI=1S/C27H31ClN2O3S/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
InChIKeyADLTVVMBMSKIQA-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.93
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

4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide (PubChem CID 44536197) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 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.

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
PubChem CID44536197
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC Name4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)ccc1Cl
InChIInChI=1S/C27H31ClN2O3S/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
InChIKeyADLTVVMBMSKIQA-UHFFFAOYSA-N
XLogP5.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-(4-chlorophenyl)-2-fluoro-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
CID 44536366
N-(4-chloro-2-methoxy-5-methylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 30156649
4-[(4-fluorophenyl)methylamino]-N-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride
CID 10346073
N-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)methanesulfonamide
CID 59831493
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8823558
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
N-(5-chloro-2,4-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7510365
4-chloro-N-(2-chlorophenyl)-3-methylbenzenesulfonamide
CID 839413
4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130228777
4-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)benzenesulfonamide
CID 60641377
N-[4-(4-chlorophenyl)-2-cyanophenyl]-4-methylbenzenesulfonamide
CID 169373249

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?
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 (CID 44536197) is 4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide.
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?
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 is Cc1cc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)ccc1Cl.
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?
The InChIKey is ADLTVVMBMSKIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/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.
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?
4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide has a molecular weight of 499.08 g/mol, XLogP of 5.93, 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 is sourced from PubChem (CID 44536197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).