N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide

C21H16BrCl2NO2S — CID 78103505

IUPACN-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide
SMILESO=S(=O)(C=Cc1cccc(Cl)c1)N(Cc1cccc(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H16BrCl2NO2S/c22-18-6-1-5-17(12-18)15-25(21-9-3-8-20(24)14-21)28(26,27)11-10-16-4-2-7-19(23)13-16/h1-14H,15H2
InChIKeyNISHAQDRFXHLCT-UHFFFAOYSA-N
MW497.24 g/mol
LogP6.76
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide

N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide (PubChem CID 78103505) has the molecular formula C21H16BrCl2NO2S and a molecular weight of 497.24 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide
PubChem CID78103505
Molecular FormulaC21H16BrCl2NO2S
Molecular Weight497.24 g/mol
Exact Mass494.95
IUPAC NameN-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide
SMILESO=S(=O)(C=Cc1cccc(Cl)c1)N(Cc1cccc(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H16BrCl2NO2S/c22-18-6-1-5-17(12-18)15-25(21-9-3-8-20(24)14-21)28(26,27)11-10-16-4-2-7-19(23)13-16/h1-14H,15H2
InChIKeyNISHAQDRFXHLCT-UHFFFAOYSA-N
XLogP6.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.24
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide (CID 78103505) is N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide is O=S(=O)(C=Cc1cccc(Cl)c1)N(Cc1cccc(Br)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide?
The InChIKey is NISHAQDRFXHLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2NO2S/c22-18-6-1-5-17(12-18)15-25(21-9-3-8-20(24)14-21)28(26,27)11-10-16-4-2-7-19(23)13-16/h1-14H,15H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide?
N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide has a molecular weight of 497.24 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N,2-bis(3-chlorophenyl)ethenesulfonamide is sourced from PubChem (CID 78103505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).