N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline

C21H19NO4S2 — CID 2142011

IUPACN-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline
SMILESCc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO4S2/c1-17-12-14-18(15-13-17)22-16-21(27(23,24)19-8-4-2-5-9-19)28(25,26)20-10-6-3-7-11-20/h2-16,22H,1H3
InChIKeyPOQNVPRKCYTURP-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.15
Rot. Bonds6

About N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline

N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline (PubChem CID 2142011) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline
PubChem CID2142011
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC NameN-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline
SMILESCc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO4S2/c1-17-12-14-18(15-13-17)22-16-21(27(23,24)19-8-4-2-5-9-19)28(25,26)20-10-6-3-7-11-20/h2-16,22H,1H3
InChIKeyPOQNVPRKCYTURP-UHFFFAOYSA-N
XLogP4.15
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.15
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]-4-methylaniline?
The IUPAC name of N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline (CID 2142011) is N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline.
What is the SMILES notation for N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline?
The canonical SMILES for N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline is Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline?
The InChIKey is POQNVPRKCYTURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-17-12-14-18(15-13-17)22-16-21(27(23,24)19-8-4-2-5-9-19)28(25,26)20-10-6-3-7-11-20/h2-16,22H,1H3.
What are the key properties of N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline?
N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline has a molecular weight of 413.52 g/mol, XLogP of 4.15, 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]-4-methylaniline is sourced from PubChem (CID 2142011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).