6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one

C14H19N3O4S — CID 71529422

IUPAC6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(S(=O)(=O)N3CCC(CO)C3)ccc2NC1=O
InChIInChI=1S/C14H19N3O4S/c1-16-8-11-6-12(2-3-13(11)15-14(16)19)22(20,21)17-5-4-10(7-17)9-18/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,15,19)
InChIKeyDVJIAHMVMGZYDJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.67
Rot. Bonds3

About 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one

6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 71529422) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID71529422
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(S(=O)(=O)N3CCC(CO)C3)ccc2NC1=O
InChIInChI=1S/C14H19N3O4S/c1-16-8-11-6-12(2-3-13(11)15-14(16)19)22(20,21)17-5-4-10(7-17)9-18/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,15,19)
InChIKeyDVJIAHMVMGZYDJ-UHFFFAOYSA-N
XLogP0.67
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 66291252
6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 46962903
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
CID 62371698
[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372743
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one (CID 71529422) is 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(S(=O)(=O)N3CCC(CO)C3)ccc2NC1=O.
What is the InChIKey of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is DVJIAHMVMGZYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-16-8-11-6-12(2-3-13(11)15-14(16)19)22(20,21)17-5-4-10(7-17)9-18/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,15,19).
What are the key properties of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one?
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 325.39 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 71529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).