N-[2,2-bis(benzenesulfonyl)ethenyl]aniline

C20H17NO4S2 — CID 2142012

IUPACN-[2,2-bis(benzenesulfonyl)ethenyl]aniline
SMILESO=S(=O)(C(=CNc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17NO4S2/c22-26(23,18-12-6-2-7-13-18)20(16-21-17-10-4-1-5-11-17)27(24,25)19-14-8-3-9-15-19/h1-16,21H
InChIKeyJZQOWQOKCYBHFZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.85
Rot. Bonds6

About N-[2,2-bis(benzenesulfonyl)ethenyl]aniline

N-[2,2-bis(benzenesulfonyl)ethenyl]aniline (PubChem CID 2142012) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2,2-bis(benzenesulfonyl)ethenyl]aniline.

Molecular Properties

Compound NameN-[2,2-bis(benzenesulfonyl)ethenyl]aniline
PubChem CID2142012
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC NameN-[2,2-bis(benzenesulfonyl)ethenyl]aniline
SMILESO=S(=O)(C(=CNc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17NO4S2/c22-26(23,18-12-6-2-7-13-18)20(16-21-17-10-4-1-5-11-17)27(24,25)19-14-8-3-9-15-19/h1-16,21H
InChIKeyJZQOWQOKCYBHFZ-UHFFFAOYSA-N
XLogP3.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(benzenesulfonyl)ethenyl]aniline?
The IUPAC name of N-[2,2-bis(benzenesulfonyl)ethenyl]aniline (CID 2142012) is N-[2,2-bis(benzenesulfonyl)ethenyl]aniline.
What is the SMILES notation for N-[2,2-bis(benzenesulfonyl)ethenyl]aniline?
The canonical SMILES for N-[2,2-bis(benzenesulfonyl)ethenyl]aniline is O=S(=O)(C(=CNc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2,2-bis(benzenesulfonyl)ethenyl]aniline?
The InChIKey is JZQOWQOKCYBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c22-26(23,18-12-6-2-7-13-18)20(16-21-17-10-4-1-5-11-17)27(24,25)19-14-8-3-9-15-19/h1-16,21H.
What are the key properties of N-[2,2-bis(benzenesulfonyl)ethenyl]aniline?
N-[2,2-bis(benzenesulfonyl)ethenyl]aniline has a molecular weight of 399.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(benzenesulfonyl)ethenyl]aniline is sourced from PubChem (CID 2142012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).