N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide

C20H16N2O4S2 — CID 135065156

IUPACN-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16N2O4S2/c21-15-17-11-13-18(14-12-17)16-22(27(23,24)19-7-3-1-4-8-19)28(25,26)20-9-5-2-6-10-20/h1-14H,16H2
InChIKeyRHVMQYPTXYIJST-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.14
Rot. Bonds6

About N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide (PubChem CID 135065156) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
PubChem CID135065156
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC NameN-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H16N2O4S2/c21-15-17-11-13-18(14-12-17)16-22(27(23,24)19-7-3-1-4-8-19)28(25,26)20-9-5-2-6-10-20/h1-14H,16H2
InChIKeyRHVMQYPTXYIJST-UHFFFAOYSA-N
XLogP3.14
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide (CID 135065156) is N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide is N#Cc1ccc(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
The InChIKey is RHVMQYPTXYIJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c21-15-17-11-13-18(14-12-17)16-22(27(23,24)19-7-3-1-4-8-19)28(25,26)20-9-5-2-6-10-20/h1-14H,16H2.
What are the key properties of N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 135065156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).