N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide

C13H11BrN2O2S2 — CID 61068581

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide
SMILESN#Cc1ccc(CS(=O)(=O)NCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H11BrN2O2S2/c14-12-5-13(19-8-12)7-16-20(17,18)9-11-3-1-10(6-15)2-4-11/h1-5,8,16H,7,9H2
InChIKeyUYOCEUDQXAXQRY-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.00
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide

N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide (PubChem CID 61068581) has the molecular formula C13H11BrN2O2S2 and a molecular weight of 371.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide
PubChem CID61068581
Molecular FormulaC13H11BrN2O2S2
Molecular Weight371.28 g/mol
Exact Mass369.94
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide
SMILESN#Cc1ccc(CS(=O)(=O)NCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H11BrN2O2S2/c14-12-5-13(19-8-12)7-16-20(17,18)9-11-3-1-10(6-15)2-4-11/h1-5,8,16H,7,9H2
InChIKeyUYOCEUDQXAXQRY-UHFFFAOYSA-N
XLogP3.00
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide (CID 61068581) is N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide is N#Cc1ccc(CS(=O)(=O)NCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide?
The InChIKey is UYOCEUDQXAXQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S2/c14-12-5-13(19-8-12)7-16-20(17,18)9-11-3-1-10(6-15)2-4-11/h1-5,8,16H,7,9H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide?
N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide has a molecular weight of 371.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide is sourced from PubChem (CID 61068581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).