[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine

C14H21N3O2S — CID 154436586

IUPAC[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine
SMILESCN1CCC2CN(S(=O)(=O)c3ccc(CN)cc3)CC21
InChIInChI=1S/C14H21N3O2S/c1-16-7-6-12-9-17(10-14(12)16)20(18,19)13-4-2-11(8-15)3-5-13/h2-5,12,14H,6-10,15H2,1H3
InChIKeyVZSCMPUVWWPFPN-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.47
Rot. Bonds3

About [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine

[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine (PubChem CID 154436586) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine
PubChem CID154436586
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine
SMILESCN1CCC2CN(S(=O)(=O)c3ccc(CN)cc3)CC21
InChIInChI=1S/C14H21N3O2S/c1-16-7-6-12-9-17(10-14(12)16)20(18,19)13-4-2-11(8-15)3-5-13/h2-5,12,14H,6-10,15H2,1H3
InChIKeyVZSCMPUVWWPFPN-UHFFFAOYSA-N
XLogP0.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[4-(4-propylpiperidin-1-yl)sulfonylphenyl]methanamine
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2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
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[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]methanamine
CID 62777478
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
CID 65319523
[4-(4-cyclohexylpiperazin-1-yl)sulfonylphenyl]methanamine
CID 154513056
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
[4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 102743555
[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 55040179
2-[4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 63621930
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598536

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine?
The IUPAC name of [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine (CID 154436586) is [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine.
What is the SMILES notation for [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine?
The canonical SMILES for [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine is CN1CCC2CN(S(=O)(=O)c3ccc(CN)cc3)CC21.
What is the InChIKey of [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine?
The InChIKey is VZSCMPUVWWPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-7-6-12-9-17(10-14(12)16)20(18,19)13-4-2-11(8-15)3-5-13/h2-5,12,14H,6-10,15H2,1H3.
What are the key properties of [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine?
[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine has a molecular weight of 295.41 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine is sourced from PubChem (CID 154436586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).