N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide

C14H12BrNO4S — CID 61210217

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc2c1OCO2)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c15-11-4-6-12(7-5-11)21(17,18)16-8-10-2-1-3-13-14(10)20-9-19-13/h1-7,16H,8-9H2
InChIKeyQZLDONIEJWDPSO-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.66
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide

N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide (PubChem CID 61210217) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide
PubChem CID61210217
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc2c1OCO2)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c15-11-4-6-12(7-5-11)21(17,18)16-8-10-2-1-3-13-14(10)20-9-19-13/h1-7,16H,8-9H2
InChIKeyQZLDONIEJWDPSO-UHFFFAOYSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906
N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzenesulfonamide
CID 61216385
4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258362
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide (CID 61210217) is N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide is O=S(=O)(NCc1cccc2c1OCO2)c1ccc(Br)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide?
The InChIKey is QZLDONIEJWDPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c15-11-4-6-12(7-5-11)21(17,18)16-8-10-2-1-3-13-14(10)20-9-19-13/h1-7,16H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide?
N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide has a molecular weight of 370.22 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-bromobenzenesulfonamide is sourced from PubChem (CID 61210217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).