[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate

C22H22BrNO3S — CID 126122638

IUPAC[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cccc(C)c2C)cc1
InChIInChI=1S/C22H22BrNO3S/c1-15-7-10-20(11-8-15)28(25,26)27-22-12-9-19(23)13-18(22)14-24-21-6-4-5-16(2)17(21)3/h4-13,24H,14H2,1-3H3
InChIKeyNKANIVRQNHDNHU-UHFFFAOYSA-N
MW460.39 g/mol
LogP5.75
Rot. Bonds6

About [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate

[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126122638) has the molecular formula C22H22BrNO3S and a molecular weight of 460.39 g/mol. Its IUPAC name is [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126122638
Molecular FormulaC22H22BrNO3S
Molecular Weight460.39 g/mol
Exact Mass459.05
IUPAC Name[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cccc(C)c2C)cc1
InChIInChI=1S/C22H22BrNO3S/c1-15-7-10-20(11-8-15)28(25,26)27-22-12-9-19(23)13-18(22)14-24-21-6-4-5-16(2)17(21)3/h4-13,24H,14H2,1-3H3
InChIKeyNKANIVRQNHDNHU-UHFFFAOYSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270
[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122179
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
2,4-dibromo-6-[(2,3-dimethylanilino)methyl]phenol
CID 126128843
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 78841896
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217666
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
CID 43758567

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate (CID 126122638) is [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2CNc2cccc(C)c2C)cc1.
What is the InChIKey of [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NKANIVRQNHDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3S/c1-15-7-10-20(11-8-15)28(25,26)27-22-12-9-19(23)13-18(22)14-24-21-6-4-5-16(2)17(21)3/h4-13,24H,14H2,1-3H3.
What are the key properties of [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 460.39 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126122638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).