2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid

C24H30N2O5S — CID 163446263

IUPAC2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(C)C2=Nc3cccc(C(=O)O)c3CCC2)c(C)c1
InChIInChI=1S/C24H30N2O5S/c1-15-12-18(31-5)13-16(2)23(15)32(29,30)26(4)14-17(3)21-10-6-8-19-20(24(27)28)9-7-11-22(19)25-21/h7,9,11-13,17H,6,8,10,14H2,1-5H3,(H,27,28)
InChIKeyBCUCLSMBHGVMAV-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.38
Rot. Bonds7

About 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid

2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid (PubChem CID 163446263) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid
PubChem CID163446263
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(C)C2=Nc3cccc(C(=O)O)c3CCC2)c(C)c1
InChIInChI=1S/C24H30N2O5S/c1-15-12-18(31-5)13-16(2)23(15)32(29,30)26(4)14-17(3)21-10-6-8-19-20(24(27)28)9-7-11-22(19)25-21/h7,9,11-13,17H,6,8,10,14H2,1-5H3,(H,27,28)
InChIKeyBCUCLSMBHGVMAV-UHFFFAOYSA-N
XLogP4.38
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid?
The IUPAC name of 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid (CID 163446263) is 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid?
The canonical SMILES for 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid is COc1cc(C)c(S(=O)(=O)N(C)CC(C)C2=Nc3cccc(C(=O)O)c3CCC2)c(C)c1.
What is the InChIKey of 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid?
The InChIKey is BCUCLSMBHGVMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-15-12-18(31-5)13-16(2)23(15)32(29,30)26(4)14-17(3)21-10-6-8-19-20(24(27)28)9-7-11-22(19)25-21/h7,9,11-13,17H,6,8,10,14H2,1-5H3,(H,27,28).
What are the key properties of 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid?
2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid has a molecular weight of 458.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propan-2-yl]-4,5-dihydro-3H-1-benzazepine-6-carboxylic acid is sourced from PubChem (CID 163446263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).