N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine

C17H17N3O4S — CID 82564503

IUPACN-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
SMILESCS(=O)(=O)c1ccccc1CNc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C17H17N3O4S/c1-25(21,22)16-5-3-2-4-11(16)10-18-17-19-12-8-14-15(9-13(12)20-17)24-7-6-23-14/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20)
InChIKeyGRNXHSIISZBRDO-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.35
Rot. Bonds4

About N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine

N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine (PubChem CID 82564503) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
PubChem CID82564503
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
SMILESCS(=O)(=O)c1ccccc1CNc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C17H17N3O4S/c1-25(21,22)16-5-3-2-4-11(16)10-18-17-19-12-8-14-15(9-13(12)20-17)24-7-6-23-14/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20)
InChIKeyGRNXHSIISZBRDO-UHFFFAOYSA-N
XLogP2.35
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564500
N-[(3-fluorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564480
N-propyl-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564426
2-[(2-fluorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349059
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid
CID 82562894
N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564457
N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564465
2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 25400536
N-(3-bromophenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82562882
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine
CID 133410891
N-[(2-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
CID 82563008
2-[(2-fluorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82563097

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine?
The IUPAC name of N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine (CID 82564503) is N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine.
What is the SMILES notation for N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine?
The canonical SMILES for N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine is CS(=O)(=O)c1ccccc1CNc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine?
The InChIKey is GRNXHSIISZBRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-25(21,22)16-5-3-2-4-11(16)10-18-17-19-12-8-14-15(9-13(12)20-17)24-7-6-23-14/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20).
What are the key properties of N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine?
N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine has a molecular weight of 359.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine is sourced from PubChem (CID 82564503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).