6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione

C16H20N4O5S — CID 167808652

IUPAC6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
SMILESCC(C)C1C(=O)NCCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C16H20N4O5S/c1-9(2)13-15(22)17-6-3-7-20(13)26(24,25)10-4-5-12-11(8-10)14(21)19-16(23)18-12/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,17,22)(H2,18,19,21,23)
InChIKeyXIXJRMDDAGOLAM-UHFFFAOYSA-N
MW380.43 g/mol
LogP-0.25
Rot. Bonds3

About 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione

6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione (PubChem CID 167808652) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
PubChem CID167808652
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
SMILESCC(C)C1C(=O)NCCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C16H20N4O5S/c1-9(2)13-15(22)17-6-3-7-20(13)26(24,25)10-4-5-12-11(8-10)14(21)19-16(23)18-12/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,17,22)(H2,18,19,21,23)
InChIKeyXIXJRMDDAGOLAM-UHFFFAOYSA-N
XLogP-0.25
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione
CID 119969859
6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 124964528
6-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 51589278
4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 110873370
6-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 124692940
6-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 120894588
6-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 55627740
6-[(2R)-2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 97261482
4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 56541664
5-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8778115
4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 56574805
N-ethyl-2,4-dioxo-N-propan-2-yl-1H-quinazoline-6-sulfonamide
CID 100669619

Frequently Asked Questions

What is the IUPAC name of 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione (CID 167808652) is 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione is CC(C)C1C(=O)NCCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The InChIKey is XIXJRMDDAGOLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-9(2)13-15(22)17-6-3-7-20(13)26(24,25)10-4-5-12-11(8-10)14(21)19-16(23)18-12/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,17,22)(H2,18,19,21,23).
What are the key properties of 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione has a molecular weight of 380.43 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 167808652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).