1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine

C18H17ClN2O2S — CID 66924857

IUPAC1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C18H17ClN2O2S/c1-20-13-15-12-17(14-8-4-2-5-9-14)21(18(15)19)24(22,23)16-10-6-3-7-11-16/h2-12,20H,13H2,1H3
InChIKeyVYLCUHLSDCHMLS-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.76
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine

1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66924857) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66924857
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C18H17ClN2O2S/c1-20-13-15-12-17(14-8-4-2-5-9-14)21(18(15)19)24(22,23)16-10-6-3-7-11-16/h2-12,20H,13H2,1H3
InChIKeyVYLCUHLSDCHMLS-UHFFFAOYSA-N
XLogP3.76
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine (CID 66924857) is 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1Cl.
What is the InChIKey of 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is VYLCUHLSDCHMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-20-13-15-12-17(14-8-4-2-5-9-14)21(18(15)19)24(22,23)16-10-6-3-7-11-16/h2-12,20H,13H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine?
1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 360.87 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-2-chloro-5-phenylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66924857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).