7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine

C16H17N2O4S- — CID 155099995

IUPAC7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc2c(c1)OCCN2c1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-21-14-6-7-15-16(10-14)22-9-8-18(15)13-4-2-12(3-5-13)11-17-23(19)20/h2-7,10,17H,8-9,11H2,1H3,(H,19,20)/p-1
InChIKeyUNMHYOJZLQUDFB-UHFFFAOYSA-M
MW333.39 g/mol
LogP2.11
Rot. Bonds5

About 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine

7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 155099995) has the molecular formula C16H17N2O4S- and a molecular weight of 333.39 g/mol. Its IUPAC name is 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID155099995
Molecular FormulaC16H17N2O4S-
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc2c(c1)OCCN2c1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-21-14-6-7-15-16(10-14)22-9-8-18(15)13-4-2-12(3-5-13)11-17-23(19)20/h2-7,10,17H,8-9,11H2,1H3,(H,19,20)/p-1
InChIKeyUNMHYOJZLQUDFB-UHFFFAOYSA-M
XLogP2.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine
CID 142286396
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 161210333
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 87302276
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole
CID 155099993
7-methyl-4-phenyl-2,3-dihydro-1,4-benzoxazine
CID 58184388
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine (CID 155099995) is 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc2c(c1)OCCN2c1ccc(CNS(=O)[O-])cc1.
What is the InChIKey of 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UNMHYOJZLQUDFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O4S/c1-21-14-6-7-15-16(10-14)22-9-8-18(15)13-4-2-12(3-5-13)11-17-23(19)20/h2-7,10,17H,8-9,11H2,1H3,(H,19,20)/p-1.
What are the key properties of 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine?
7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 333.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 155099995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).