6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide

C20H26N4O4S — CID 130246088

IUPAC6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc(OC3CCC3)nc1)CCN(C)CC2
InChIInChI=1S/C20H26N4O4S/c1-24-10-8-14-12-18(20(27-2)22-17(14)9-11-24)23-29(25,26)16-6-7-19(21-13-16)28-15-4-3-5-15/h6-7,12-13,15,23H,3-5,8-11H2,1-2H3
InChIKeyCMMCJWONLFGIDY-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.25
Rot. Bonds6

About 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide

6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide (PubChem CID 130246088) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
PubChem CID130246088
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc(OC3CCC3)nc1)CCN(C)CC2
InChIInChI=1S/C20H26N4O4S/c1-24-10-8-14-12-18(20(27-2)22-17(14)9-11-24)23-29(25,26)16-6-7-19(21-13-16)28-15-4-3-5-15/h6-7,12-13,15,23H,3-5,8-11H2,1-2H3
InChIKeyCMMCJWONLFGIDY-UHFFFAOYSA-N
XLogP2.25
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide (CID 130246088) is 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide is COc1nc2c(cc1NS(=O)(=O)c1ccc(OC3CCC3)nc1)CCN(C)CC2.
What is the InChIKey of 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?
The InChIKey is CMMCJWONLFGIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-24-10-8-14-12-18(20(27-2)22-17(14)9-11-24)23-29(25,26)16-6-7-19(21-13-16)28-15-4-3-5-15/h6-7,12-13,15,23H,3-5,8-11H2,1-2H3.
What are the key properties of 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?
6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 130246088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).