4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide

C20H27N3O4S — CID 130228777

IUPAC4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc([C@@H](C)OC)cc1)CCN(C)CC2
InChIInChI=1S/C20H27N3O4S/c1-14(26-3)15-5-7-17(8-6-15)28(24,25)22-19-13-16-9-11-23(2)12-10-18(16)21-20(19)27-4/h5-8,13-14,22H,9-12H2,1-4H3/t14-/m1/s1
InChIKeyZGVMTLDRDJQARN-CQSZACIVSA-N
MW405.52 g/mol
LogP2.63
Rot. Bonds6

About 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide

4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide (PubChem CID 130228777) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
PubChem CID130228777
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc([C@@H](C)OC)cc1)CCN(C)CC2
InChIInChI=1S/C20H27N3O4S/c1-14(26-3)15-5-7-17(8-6-15)28(24,25)22-19-13-16-9-11-23(2)12-10-18(16)21-20(19)27-4/h5-8,13-14,22H,9-12H2,1-4H3/t14-/m1/s1
InChIKeyZGVMTLDRDJQARN-CQSZACIVSA-N
XLogP2.63
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246088
4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246402
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-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246096
bis(phosphanyl)phosphane;2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine;N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-methylbenzenesulfonamide;4-methylbenzenesulfonyl chloride;pyridine
CID 158787129
N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 130246278
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
2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 130228970
4-ethoxy-N-(7-ethyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246316
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-methoxyphenyl)sulfonylamino]-5-methyl-2-propan-2-ylphenolate
CID 3691156
4-(4-chloro-3-methylphenyl)-N-(3-methyl-7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide
CID 44536197

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide (CID 130228777) is 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide is COc1nc2c(cc1NS(=O)(=O)c1ccc([C@@H](C)OC)cc1)CCN(C)CC2.
What is the InChIKey of 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The InChIKey is ZGVMTLDRDJQARN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14(26-3)15-5-7-17(8-6-15)28(24,25)22-19-13-16-9-11-23(2)12-10-18(16)21-20(19)27-4/h5-8,13-14,22H,9-12H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 130228777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).