N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide

C22H31N3O3S — CID 130246278

IUPACN-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCCN1CCc2nc(OC)c(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(C)C1
InChIInChI=1S/C22H31N3O3S/c1-6-25-12-11-20-19(16(4)14-25)13-21(22(23-20)28-5)24-29(26,27)18-9-7-17(8-10-18)15(2)3/h7-10,13,15-16,24H,6,11-12,14H2,1-5H3
InChIKeyFJICVALVNXGXCZ-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.00
Rot. Bonds6

About N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide

N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 130246278) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
PubChem CID130246278
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCCN1CCc2nc(OC)c(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(C)C1
InChIInChI=1S/C22H31N3O3S/c1-6-25-12-11-20-19(16(4)14-25)13-21(22(23-20)28-5)24-29(26,27)18-9-7-17(8-10-18)15(2)3/h7-10,13,15-16,24H,6,11-12,14H2,1-5H3
InChIKeyFJICVALVNXGXCZ-UHFFFAOYSA-N
XLogP4.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246402
4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130228777
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
N-[(3R)-1-ethylpiperidin-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 52534305
N-[4-methoxy-2-[2-(propylamino)ethoxy]pyrimidin-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 66720161
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 141138678
N-[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 11503485
N-(4-chloro-2-methoxy-5-methylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 30156649
N-(1-ethyl-3-methylpyrazol-4-yl)-4-propan-2-ylbenzenesulfonamide
CID 22209225
6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246088
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996

Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide (CID 130246278) is N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide is CCN1CCc2nc(OC)c(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(C)C1.
What is the InChIKey of N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is FJICVALVNXGXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-6-25-12-11-20-19(16(4)14-25)13-21(22(23-20)28-5)24-29(26,27)18-9-7-17(8-10-18)15(2)3/h7-10,13,15-16,24H,6,11-12,14H2,1-5H3.
What are the key properties of N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide?
N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 130246278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).