7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine

C19H19N3O3S — CID 58641535

IUPAC7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)OCCN2CCn1ccnc1
InChIInChI=1S/C19H19N3O3S/c23-26(24,16-4-2-1-3-5-16)17-6-7-18-19(14-17)25-13-12-22(18)11-10-21-9-8-20-15-21/h1-9,14-15H,10-13H2
InChIKeyPFUVTMZKGQPYGE-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.61
Rot. Bonds5

About 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine

7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 58641535) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID58641535
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)OCCN2CCn1ccnc1
InChIInChI=1S/C19H19N3O3S/c23-26(24,16-4-2-1-3-5-16)17-6-7-18-19(14-17)25-13-12-22(18)11-10-21-9-8-20-15-21/h1-9,14-15H,10-13H2
InChIKeyPFUVTMZKGQPYGE-UHFFFAOYSA-N
XLogP2.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine (CID 58641535) is 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccccc1)c1ccc2c(c1)OCCN2CCn1ccnc1.
What is the InChIKey of 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PFUVTMZKGQPYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-26(24,16-4-2-1-3-5-16)17-6-7-18-19(14-17)25-13-12-22(18)11-10-21-9-8-20-15-21/h1-9,14-15H,10-13H2.
What are the key properties of 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine?
7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 369.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 58641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).