4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide

C24H33N3O4S — CID 130229353

IUPAC4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc([C@H]3CCOC(C)(C)C3)cc1)CCC(C)NC2
InChIInChI=1S/C24H33N3O4S/c1-16-5-6-18-13-21(23(30-4)26-22(18)15-25-16)27-32(28,29)20-9-7-17(8-10-20)19-11-12-31-24(2,3)14-19/h7-10,13,16,19,25,27H,5-6,11-12,14-15H2,1-4H3/t16?,19-/m0/s1
InChIKeyIVLLOWGAEPFMQV-CVMIBEPCSA-N
MW459.61 g/mol
LogP3.99
Rot. Bonds5

About 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide

4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide (PubChem CID 130229353) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide
PubChem CID130229353
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc([C@H]3CCOC(C)(C)C3)cc1)CCC(C)NC2
InChIInChI=1S/C24H33N3O4S/c1-16-5-6-18-13-21(23(30-4)26-22(18)15-25-16)27-32(28,29)20-9-7-17(8-10-20)19-11-12-31-24(2,3)14-19/h7-10,13,16,19,25,27H,5-6,11-12,14-15H2,1-4H3/t16?,19-/m0/s1
InChIKeyIVLLOWGAEPFMQV-CVMIBEPCSA-N
XLogP3.99
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide with MolForge

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Related Compounds

4-(1-fluoro-4-methoxycyclohexyl)-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide
CID 130229990
4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246096
N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 130246682
4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130228777
6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246088
6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246681
4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246402
N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 130246278
4-cyclohexyl-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7940687
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122304201
4-amino-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 83027811
4-acetyl-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 115563563

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide?
The IUPAC name of 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide (CID 130229353) is 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide is COc1nc2c(cc1NS(=O)(=O)c1ccc([C@H]3CCOC(C)(C)C3)cc1)CCC(C)NC2.
What is the InChIKey of 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide?
The InChIKey is IVLLOWGAEPFMQV-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-16-5-6-18-13-21(23(30-4)26-22(18)15-25-16)27-32(28,29)20-9-7-17(8-10-20)19-11-12-31-24(2,3)14-19/h7-10,13,16,19,25,27H,5-6,11-12,14-15H2,1-4H3/t16?,19-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide?
4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 130229353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).