2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid

C14H20N2O5S — CID 82354970

IUPAC2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
SMILESCCCN1CC(C)Oc2ccc(S(=O)(=O)NCC(=O)O)cc21
InChIInChI=1S/C14H20N2O5S/c1-3-6-16-9-10(2)21-13-5-4-11(7-12(13)16)22(19,20)15-8-14(17)18/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,17,18)
InChIKeyNZOIUZOGKHRADK-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.05
Rot. Bonds6

About 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid

2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid (PubChem CID 82354970) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
PubChem CID82354970
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
SMILESCCCN1CC(C)Oc2ccc(S(=O)(=O)NCC(=O)O)cc21
InChIInChI=1S/C14H20N2O5S/c1-3-6-16-9-10(2)21-13-5-4-11(7-12(13)16)22(19,20)15-8-14(17)18/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,17,18)
InChIKeyNZOIUZOGKHRADK-UHFFFAOYSA-N
XLogP1.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-4-propyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355251
4-ethyl-N,2-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355252
2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354975
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219
1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
CID 82354946
N,2-diethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355198
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 82354987
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82025188
3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid
CID 24794000
2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 82025514
6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 71988639
4-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-amine
CID 82025258

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid (CID 82354970) is 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid is CCCN1CC(C)Oc2ccc(S(=O)(=O)NCC(=O)O)cc21.
What is the InChIKey of 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
The InChIKey is NZOIUZOGKHRADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-3-6-16-9-10(2)21-13-5-4-11(7-12(13)16)22(19,20)15-8-14(17)18/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid has a molecular weight of 328.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 82354970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).