2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine

C14H18N2O2S — CID 11849787

IUPAC2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H18N2O2S/c1-15(2)10-8-13-9-11-16(12-13)19(17,18)14-6-4-3-5-7-14/h3-7,9,11-12H,8,10H2,1-2H3
InChIKeyGXSJAYQHLZPBFB-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.83
Rot. Bonds5

About 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine

2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine (PubChem CID 11849787) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine
PubChem CID11849787
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H18N2O2S/c1-15(2)10-8-13-9-11-16(12-13)19(17,18)14-6-4-3-5-7-14/h3-7,9,11-12H,8,10H2,1-2H3
InChIKeyGXSJAYQHLZPBFB-UHFFFAOYSA-N
XLogP1.83
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine (CID 11849787) is 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine?
The InChIKey is GXSJAYQHLZPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-15(2)10-8-13-9-11-16(12-13)19(17,18)14-6-4-3-5-7-14/h3-7,9,11-12H,8,10H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine?
2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine has a molecular weight of 278.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 11849787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).