1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine

C16H22N2O2S — CID 66924931

IUPAC1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine
SMILESCCCCS(=O)(=O)n1cc(CNC)cc1-c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-3-4-10-21(19,20)18-13-14(12-17-2)11-16(18)15-8-6-5-7-9-15/h5-9,11,13,17H,3-4,10,12H2,1-2H3
InChIKeyUGPYNHUNKSVJHM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.85
Rot. Bonds7

About 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine

1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine (PubChem CID 66924931) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine
PubChem CID66924931
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine
SMILESCCCCS(=O)(=O)n1cc(CNC)cc1-c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-3-4-10-21(19,20)18-13-14(12-17-2)11-16(18)15-8-6-5-7-9-15/h5-9,11,13,17H,3-4,10,12H2,1-2H3
InChIKeyUGPYNHUNKSVJHM-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine (CID 66924931) is 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine is CCCCS(=O)(=O)n1cc(CNC)cc1-c1ccccc1.
What is the InChIKey of 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine?
The InChIKey is UGPYNHUNKSVJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-4-10-21(19,20)18-13-14(12-17-2)11-16(18)15-8-6-5-7-9-15/h5-9,11,13,17H,3-4,10,12H2,1-2H3.
What are the key properties of 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine?
1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine has a molecular weight of 306.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfonyl-5-phenylpyrrol-3-yl)-N-methylmethanamine is sourced from PubChem (CID 66924931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).