6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C16H21N3O4S — CID 162630443

IUPAC6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC1CN(C2CC2)CCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H21N3O4S/c1-11-9-18(12-2-3-12)6-7-19(11)24(21,22)13-4-5-15-14(8-13)17-16(20)10-23-15/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3,(H,17,20)
InChIKeyBCGYQFGQKKSJCV-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.87
Rot. Bonds3

About 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 162630443) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID162630443
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC1CN(C2CC2)CCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H21N3O4S/c1-11-9-18(12-2-3-12)6-7-19(11)24(21,22)13-4-5-15-14(8-13)17-16(20)10-23-15/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3,(H,17,20)
InChIKeyBCGYQFGQKKSJCV-UHFFFAOYSA-N
XLogP0.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 56756136
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92870944
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889779
6-[[(2S)-6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-4H-1,4-benzoxazin-3-one
CID 7320788
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
5-(2,4-dimethylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110707877
6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 129004903

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 162630443) is 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is CC1CN(C2CC2)CCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BCGYQFGQKKSJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-9-18(12-2-3-12)6-7-19(11)24(21,22)13-4-5-15-14(8-13)17-16(20)10-23-15/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3,(H,17,20).
What are the key properties of 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 351.43 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 162630443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).