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

C19H23F2N3O4S — CID 130246402

IUPAC4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
SMILESCCN1CCc2cc(NS(=O)(=O)c3ccc(OC(F)F)cc3)c(OC)nc2CC1
InChIInChI=1S/C19H23F2N3O4S/c1-3-24-10-8-13-12-17(18(27-2)22-16(13)9-11-24)23-29(25,26)15-6-4-14(5-7-15)28-19(20)21/h4-7,12,19,23H,3,8-11H2,1-2H3
InChIKeyLEJQOXMBTUJKSH-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.91
Rot. Bonds7

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

4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide (PubChem CID 130246402) has the molecular formula C19H23F2N3O4S and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
PubChem CID130246402
Molecular FormulaC19H23F2N3O4S
Molecular Weight427.47 g/mol
Exact Mass427.14
IUPAC Name4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
SMILESCCN1CCc2cc(NS(=O)(=O)c3ccc(OC(F)F)cc3)c(OC)nc2CC1
InChIInChI=1S/C19H23F2N3O4S/c1-3-24-10-8-13-12-17(18(27-2)22-16(13)9-11-24)23-29(25,26)15-6-4-14(5-7-15)28-19(20)21/h4-7,12,19,23H,3,8-11H2,1-2H3
InChIKeyLEJQOXMBTUJKSH-UHFFFAOYSA-N
XLogP2.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethoxy-N-(7-ethyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246316
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-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 130246278
4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246096
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
6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246088
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzenesulfonamide
CID 110445870
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
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide (CID 130246402) is 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide is CCN1CCc2cc(NS(=O)(=O)c3ccc(OC(F)F)cc3)c(OC)nc2CC1.
What is the InChIKey of 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The InChIKey is LEJQOXMBTUJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4S/c1-3-24-10-8-13-12-17(18(27-2)22-16(13)9-11-24)23-29(25,26)15-6-4-14(5-7-15)28-19(20)21/h4-7,12,19,23H,3,8-11H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide has a molecular weight of 427.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 130246402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).