1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine

C16H22N2O2S — CID 66925027

IUPAC1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine
SMILESCCCCc1cc(CNC)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-3-4-8-15-11-14(12-17-2)13-18(15)21(19,20)16-9-6-5-7-10-16/h5-7,9-11,13,17H,3-4,8,12H2,1-2H3
InChIKeyGKYMHVFJAHNTTB-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.79
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine

1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66925027) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66925027
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine
SMILESCCCCc1cc(CNC)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-3-4-8-15-11-14(12-17-2)13-18(15)21(19,20)16-9-6-5-7-10-16/h5-7,9-11,13,17H,3-4,8,12H2,1-2H3
InChIKeyGKYMHVFJAHNTTB-UHFFFAOYSA-N
XLogP2.79
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine (CID 66925027) is 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine is CCCCc1cc(CNC)cn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is GKYMHVFJAHNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-4-8-15-11-14(12-17-2)13-18(15)21(19,20)16-9-6-5-7-10-16/h5-7,9-11,13,17H,3-4,8,12H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine?
1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 306.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-butylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66925027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).