N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline

C16H22N2O2S — CID 71870962

IUPACN-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline
SMILESCC(CCc1cccn1C)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C16H22N2O2S/c1-13(10-11-14-7-6-12-18(14)2)17-15-8-4-5-9-16(15)21(3,19)20/h4-9,12-13,17H,10-11H2,1-3H3
InChIKeyDRHMDLIQJZVURG-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.86
Rot. Bonds6

About N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline

N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline (PubChem CID 71870962) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline
PubChem CID71870962
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline
SMILESCC(CCc1cccn1C)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C16H22N2O2S/c1-13(10-11-14-7-6-12-18(14)2)17-15-8-4-5-9-16(15)21(3,19)20/h4-9,12-13,17H,10-11H2,1-3H3
InChIKeyDRHMDLIQJZVURG-UHFFFAOYSA-N
XLogP2.86
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline?
The IUPAC name of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline (CID 71870962) is N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline?
The canonical SMILES for N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline is CC(CCc1cccn1C)Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline?
The InChIKey is DRHMDLIQJZVURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13(10-11-14-7-6-12-18(14)2)17-15-8-4-5-9-16(15)21(3,19)20/h4-9,12-13,17H,10-11H2,1-3H3.
What are the key properties of N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline?
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline has a molecular weight of 306.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-2-methylsulfonylaniline is sourced from PubChem (CID 71870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).