2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide

C20H27N5O3S — CID 123906688

IUPAC2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2cc(-c3ccc4c(c3)CNCCO4)cnc2N)C1
InChIInChI=1S/C20H27N5O3S/c1-25-6-4-14(13-25)10-24-29(26,27)19-9-16(12-23-20(19)21)15-2-3-18-17(8-15)11-22-5-7-28-18/h2-3,8-9,12,14,22,24H,4-7,10-11,13H2,1H3,(H2,21,23)
InChIKeyQYCQPUZFTRDZOI-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.04
Rot. Bonds5

About 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide

2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide (PubChem CID 123906688) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
PubChem CID123906688
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2cc(-c3ccc4c(c3)CNCCO4)cnc2N)C1
InChIInChI=1S/C20H27N5O3S/c1-25-6-4-14(13-25)10-24-29(26,27)19-9-16(12-23-20(19)21)15-2-3-18-17(8-15)11-22-5-7-28-18/h2-3,8-9,12,14,22,24H,4-7,10-11,13H2,1H3,(H2,21,23)
InChIKeyQYCQPUZFTRDZOI-UHFFFAOYSA-N
XLogP1.04
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide?
The IUPAC name of 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide (CID 123906688) is 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide is CN1CCC(CNS(=O)(=O)c2cc(-c3ccc4c(c3)CNCCO4)cnc2N)C1.
What is the InChIKey of 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide?
The InChIKey is QYCQPUZFTRDZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-25-6-4-14(13-25)10-24-29(26,27)19-9-16(12-23-20(19)21)15-2-3-18-17(8-15)11-22-5-7-28-18/h2-3,8-9,12,14,22,24H,4-7,10-11,13H2,1H3,(H2,21,23).
What are the key properties of 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide?
2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide has a molecular weight of 417.54 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 123906688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).