1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate

C20H20ClNO4S — CID 174753505

IUPAC1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate
SMILESCCOC=O.Cc1ccc(Cl)cc1-c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H14ClNO2S.C3H6O2/c1-13-7-8-15(18)11-17(13)14-9-10-19(12-14)22(20,21)16-5-3-2-4-6-16;1-2-5-3-4/h2-12H,1H3;3H,2H2,1H3
InChIKeyYRBBRPPNXYIKDK-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.53
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate

1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate (PubChem CID 174753505) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate
PubChem CID174753505
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate
SMILESCCOC=O.Cc1ccc(Cl)cc1-c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H14ClNO2S.C3H6O2/c1-13-7-8-15(18)11-17(13)14-9-10-19(12-14)22(20,21)16-5-3-2-4-6-16;1-2-5-3-4/h2-12H,1H3;3H,2H2,1H3
InChIKeyYRBBRPPNXYIKDK-UHFFFAOYSA-N
XLogP4.53
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate?
The IUPAC name of 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate (CID 174753505) is 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate?
The canonical SMILES for 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate is CCOC=O.Cc1ccc(Cl)cc1-c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate?
The InChIKey is YRBBRPPNXYIKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S.C3H6O2/c1-13-7-8-15(18)11-17(13)14-9-10-19(12-14)22(20,21)16-5-3-2-4-6-16;1-2-5-3-4/h2-12H,1H3;3H,2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate?
1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate has a molecular weight of 405.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate is sourced from PubChem (CID 174753505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).