N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C23H36N4O4S — CID 53299009

IUPACN-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCN1CCC(N(CCCN2CCOCC2)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C23H36N4O4S/c1-25-12-8-20(9-13-25)27(11-3-10-26-14-16-31-17-15-26)32(29,30)21-6-7-22-19(18-21)4-2-5-23(28)24-22/h6-7,18,20H,2-5,8-17H2,1H3,(H,24,28)
InChIKeyXEQWDLTZSYBBOR-UHFFFAOYSA-N
MW464.63 g/mol
LogP1.77
Rot. Bonds7

About N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 53299009) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID53299009
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC NameN-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCN1CCC(N(CCCN2CCOCC2)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C23H36N4O4S/c1-25-12-8-20(9-13-25)27(11-3-10-26-14-16-31-17-15-26)32(29,30)21-6-7-22-19(18-21)4-2-5-23(28)24-22/h6-7,18,20H,2-5,8-17H2,1H3,(H,24,28)
InChIKeyXEQWDLTZSYBBOR-UHFFFAOYSA-N
XLogP1.77
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 53299009) is N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CN1CCC(N(CCCN2CCOCC2)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is XEQWDLTZSYBBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-25-12-8-20(9-13-25)27(11-3-10-26-14-16-31-17-15-26)32(29,30)21-6-7-22-19(18-21)4-2-5-23(28)24-22/h6-7,18,20H,2-5,8-17H2,1H3,(H,24,28).
What are the key properties of N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 464.63 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 53299009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).