6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one

C15H22N2O4S — CID 82355083

IUPAC6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(S(=O)(=O)CCCN)cc2NC1=O
InChIInChI=1S/C15H22N2O4S/c1-3-15(4-2)14(18)17-12-10-11(6-7-13(12)21-15)22(19,20)9-5-8-16/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,18)
InChIKeyHDJQKLGWMFHHQK-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.70
Rot. Bonds6

About 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one

6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82355083) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one
PubChem CID82355083
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(S(=O)(=O)CCCN)cc2NC1=O
InChIInChI=1S/C15H22N2O4S/c1-3-15(4-2)14(18)17-12-10-11(6-7-13(12)21-15)22(19,20)9-5-8-16/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,18)
InChIKeyHDJQKLGWMFHHQK-UHFFFAOYSA-N
XLogP1.70
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one (CID 82355083) is 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one is CCC1(CC)Oc2ccc(S(=O)(=O)CCCN)cc2NC1=O.
What is the InChIKey of 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HDJQKLGWMFHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-15(4-2)14(18)17-12-10-11(6-7-13(12)21-15)22(19,20)9-5-8-16/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,18).
What are the key properties of 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one?
6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 326.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).