N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide

C17H19N3O5S — CID 155963349

IUPACN-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccnc(C(=O)N2CCOc3ccccc3C2CO)c1
InChIInChI=1S/C17H19N3O5S/c1-26(23,24)19-12-6-7-18-14(10-12)17(22)20-8-9-25-16-5-3-2-4-13(16)15(20)11-21/h2-7,10,15,21H,8-9,11H2,1H3,(H,18,19)
InChIKeyWTHWSYLLVPEMOP-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.02
Rot. Bonds4

About N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide

N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide (PubChem CID 155963349) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide
PubChem CID155963349
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccnc(C(=O)N2CCOc3ccccc3C2CO)c1
InChIInChI=1S/C17H19N3O5S/c1-26(23,24)19-12-6-7-18-14(10-12)17(22)20-8-9-25-16-5-3-2-4-13(16)15(20)11-21/h2-7,10,15,21H,8-9,11H2,1H3,(H,18,19)
InChIKeyWTHWSYLLVPEMOP-UHFFFAOYSA-N
XLogP1.02
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide (CID 155963349) is N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1ccnc(C(=O)N2CCOc3ccccc3C2CO)c1.
What is the InChIKey of N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide?
The InChIKey is WTHWSYLLVPEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-26(23,24)19-12-6-7-18-14(10-12)17(22)20-8-9-25-16-5-3-2-4-13(16)15(20)11-21/h2-7,10,15,21H,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide?
N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155963349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).