N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C18H21N3O4S — CID 51121185

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCCOc1ncccc1CNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C18H21N3O4S/c1-2-25-18-14(6-4-10-19-18)12-20-26(23,24)15-8-9-16-13(11-15)5-3-7-17(22)21-16/h4,6,8-11,20H,2-3,5,7,12H2,1H3,(H,21,22)
InChIKeySIUMFUUXRBHXAG-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.23
Rot. Bonds6

About N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 51121185) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID51121185
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCCOc1ncccc1CNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C18H21N3O4S/c1-2-25-18-14(6-4-10-19-18)12-20-26(23,24)15-8-9-16-13(11-15)5-3-7-17(22)21-16/h4,6,8-11,20H,2-3,5,7,12H2,1H3,(H,21,22)
InChIKeySIUMFUUXRBHXAG-UHFFFAOYSA-N
XLogP2.23
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 51121185) is N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CCOc1ncccc1CNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is SIUMFUUXRBHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-25-18-14(6-4-10-19-18)12-20-26(23,24)15-8-9-16-13(11-15)5-3-7-17(22)21-16/h4,6,8-11,20H,2-3,5,7,12H2,1H3,(H,21,22).
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 375.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 51121185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).