[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C12H12ClN3O3S — CID 117498901

IUPAC[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(S(=O)(=O)C3CC3)c(Cl)c2)no1
InChIInChI=1S/C12H12ClN3O3S/c13-9-5-7(12-15-11(6-14)19-16-12)1-4-10(9)20(17,18)8-2-3-8/h1,4-5,8H,2-3,6,14H2
InChIKeyIYPXDCZAQVQPKH-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.78
Rot. Bonds4

About [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117498901) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117498901
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(S(=O)(=O)C3CC3)c(Cl)c2)no1
InChIInChI=1S/C12H12ClN3O3S/c13-9-5-7(12-15-11(6-14)19-16-12)1-4-10(9)20(17,18)8-2-3-8/h1,4-5,8H,2-3,6,14H2
InChIKeyIYPXDCZAQVQPKH-UHFFFAOYSA-N
XLogP1.78
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine with MolForge

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Related Compounds

[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117360199
[3-(3-cyclobutylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117330765
[3-(3-chloro-1-methylindol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117411447
[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117499167
[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117412205
[3-[3-(oxan-4-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117440122
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-(3-cyclobutyloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117364923
[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117403158
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117498901) is [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc(S(=O)(=O)C3CC3)c(Cl)c2)no1.
What is the InChIKey of [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is IYPXDCZAQVQPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-9-5-7(12-15-11(6-14)19-16-12)1-4-10(9)20(17,18)8-2-3-8/h1,4-5,8H,2-3,6,14H2.
What are the key properties of [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 313.77 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117498901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).