N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide

C16H18N4O5S — CID 169032063

IUPACN-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCCn1c(=O)c2cc(S(=O)(=O)NC3(C#N)COC3)ccc2n(CC)c1=O
InChIInChI=1S/C16H18N4O5S/c1-3-19-13-6-5-11(7-12(13)14(21)20(4-2)15(19)22)26(23,24)18-16(8-17)9-25-10-16/h5-7,18H,3-4,9-10H2,1-2H3
InChIKeyWWVNLNJWHCIOHI-UHFFFAOYSA-N
MW378.41 g/mol
LogP-0.23
Rot. Bonds5

About N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide

N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 169032063) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID169032063
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC NameN-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCCn1c(=O)c2cc(S(=O)(=O)NC3(C#N)COC3)ccc2n(CC)c1=O
InChIInChI=1S/C16H18N4O5S/c1-3-19-13-6-5-11(7-12(13)14(21)20(4-2)15(19)22)26(23,24)18-16(8-17)9-25-10-16/h5-7,18H,3-4,9-10H2,1-2H3
InChIKeyWWVNLNJWHCIOHI-UHFFFAOYSA-N
XLogP-0.23
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032152
N-(2,3-dimethyloxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032025
N,1,3-triethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 4093912
N-(3-cyanooxetan-3-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169032019
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
CID 121398255
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415727
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide (CID 169032063) is N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide is CCn1c(=O)c2cc(S(=O)(=O)NC3(C#N)COC3)ccc2n(CC)c1=O.
What is the InChIKey of N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is WWVNLNJWHCIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-19-13-6-5-11(7-12(13)14(21)20(4-2)15(19)22)26(23,24)18-16(8-17)9-25-10-16/h5-7,18H,3-4,9-10H2,1-2H3.
What are the key properties of N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide?
N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 378.41 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 169032063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).