(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate

C22H22BrNO5S — CID 66573570

IUPAC(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)Oc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C22H22BrNO5S/c1-27-21-11-8-18(22(14-21)28-2)16-24(15-17-6-4-3-5-7-17)30(25,26)29-20-12-9-19(23)10-13-20/h3-14H,15-16H2,1-2H3
InChIKeyOYEVVAQIIDUSMH-UHFFFAOYSA-N
MW492.39 g/mol
LogP4.79
Rot. Bonds9

About (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate

(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate (PubChem CID 66573570) has the molecular formula C22H22BrNO5S and a molecular weight of 492.39 g/mol. Its IUPAC name is (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate.

Molecular Properties

Compound Name(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate
PubChem CID66573570
Molecular FormulaC22H22BrNO5S
Molecular Weight492.39 g/mol
Exact Mass491.04
IUPAC Name(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)Oc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C22H22BrNO5S/c1-27-21-11-8-18(22(14-21)28-2)16-24(15-17-6-4-3-5-7-17)30(25,26)29-20-12-9-19(23)10-13-20/h3-14H,15-16H2,1-2H3
InChIKeyOYEVVAQIIDUSMH-UHFFFAOYSA-N
XLogP4.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxyphenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574429
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)acetamide
CID 1362081
N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate
CID 155578355
N-(3-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanesulfonamide
CID 121005285
4-bromo-2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30329505
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide
CID 142359701
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate?
The IUPAC name of (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate (CID 66573570) is (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate.
What is the SMILES notation for (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate?
The canonical SMILES for (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate is COc1ccc(CN(Cc2ccccc2)S(=O)(=O)Oc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate?
The InChIKey is OYEVVAQIIDUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5S/c1-27-21-11-8-18(22(14-21)28-2)16-24(15-17-6-4-3-5-7-17)30(25,26)29-20-12-9-19(23)10-13-20/h3-14H,15-16H2,1-2H3.
What are the key properties of (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate?
(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate has a molecular weight of 492.39 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate is sourced from PubChem (CID 66573570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).