3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine

C14H16N2O4S2 — CID 75081008

IUPAC3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine
SMILESCS(=O)(=O)C(=Cc1cccn1S(=O)(=O)c1ccccc1)CN
InChIInChI=1S/C14H16N2O4S2/c1-21(17,18)14(11-15)10-12-6-5-9-16(12)22(19,20)13-7-3-2-4-8-13/h2-10H,11,15H2,1H3
InChIKeyBUJWUNNQVIGRBS-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.07
Rot. Bonds5

About 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine

3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine (PubChem CID 75081008) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine
PubChem CID75081008
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine
SMILESCS(=O)(=O)C(=Cc1cccn1S(=O)(=O)c1ccccc1)CN
InChIInChI=1S/C14H16N2O4S2/c1-21(17,18)14(11-15)10-12-6-5-9-16(12)22(19,20)13-7-3-2-4-8-13/h2-10H,11,15H2,1H3
InChIKeyBUJWUNNQVIGRBS-UHFFFAOYSA-N
XLogP1.07
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid
CID 174450720
1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole
CID 11179262
1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
CID 123539756
1-(benzenesulfonyl)-2-(trifluoromethyl)pyrrole
CID 23046295
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
3-(benzenesulfonyl)imidazol-4-ol
CID 57236150
4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde
CID 23510317
1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole
CID 121291836
[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
1-(benzenesulfonyl)-4-ethylpyrazol-3-amine
CID 972867

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine (CID 75081008) is 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine is CS(=O)(=O)C(=Cc1cccn1S(=O)(=O)c1ccccc1)CN.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine?
The InChIKey is BUJWUNNQVIGRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-21(17,18)14(11-15)10-12-6-5-9-16(12)22(19,20)13-7-3-2-4-8-13/h2-10H,11,15H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine?
3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine has a molecular weight of 340.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine is sourced from PubChem (CID 75081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).