N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide

C15H13Br2NO4S — CID 30173853

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2NO4S/c1-18(8-10-2-5-13-14(6-10)22-9-21-13)23(19,20)15-7-11(16)3-4-12(15)17/h2-7H,8-9H2,1H3
InChIKeyOVYIUIHESGNJEE-UHFFFAOYSA-N
MW463.15 g/mol
LogP3.76
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide (PubChem CID 30173853) has the molecular formula C15H13Br2NO4S and a molecular weight of 463.15 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
PubChem CID30173853
Molecular FormulaC15H13Br2NO4S
Molecular Weight463.15 g/mol
Exact Mass460.89
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2NO4S/c1-18(8-10-2-5-13-14(6-10)22-9-21-13)23(19,20)15-7-11(16)3-4-12(15)17/h2-7H,8-9H2,1H3
InChIKeyOVYIUIHESGNJEE-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939
2,5-dibromo-N-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 61060458
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670
N-(1,3-benzodioxol-5-ylmethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 43029551
5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 45299087
2-amino-5-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105733
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
CID 55767222
2,5-dibromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61067597

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide (CID 30173853) is N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide is CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide?
The InChIKey is OVYIUIHESGNJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO4S/c1-18(8-10-2-5-13-14(6-10)22-9-21-13)23(19,20)15-7-11(16)3-4-12(15)17/h2-7H,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide has a molecular weight of 463.15 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 30173853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).