3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid

C27H31ClN2O6S — CID 91485481

IUPAC3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid
SMILESCc1cc(OCCc2ccc(N)c(NC(=O)OC(C)(C)C)c2C)cc(-c2cccc(S(=O)(=O)O)c2Cl)c1
InChIInChI=1S/C27H31ClN2O6S/c1-16-13-19(21-7-6-8-23(24(21)28)37(32,33)34)15-20(14-16)35-12-11-18-9-10-22(29)25(17(18)2)30-26(31)36-27(3,4)5/h6-10,13-15H,11-12,29H2,1-5H3,(H,30,31)(H,32,33,34)
InChIKeyLUWAEJXNZIWZBV-UHFFFAOYSA-N
MW547.07 g/mol
LogP6.42
Rot. Bonds7

About 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid

3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid (PubChem CID 91485481) has the molecular formula C27H31ClN2O6S and a molecular weight of 547.07 g/mol. Its IUPAC name is 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid
PubChem CID91485481
Molecular FormulaC27H31ClN2O6S
Molecular Weight547.07 g/mol
Exact Mass546.16
IUPAC Name3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid
SMILESCc1cc(OCCc2ccc(N)c(NC(=O)OC(C)(C)C)c2C)cc(-c2cccc(S(=O)(=O)O)c2Cl)c1
InChIInChI=1S/C27H31ClN2O6S/c1-16-13-19(21-7-6-8-23(24(21)28)37(32,33)34)15-20(14-16)35-12-11-18-9-10-22(29)25(17(18)2)30-26(31)36-27(3,4)5/h6-10,13-15H,11-12,29H2,1-5H3,(H,30,31)(H,32,33,34)
InChIKeyLUWAEJXNZIWZBV-UHFFFAOYSA-N
XLogP6.42
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.07
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 86584804
2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
CID 90711762
2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
CID 139896423
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
tert-butyl N-(2-chloro-6-ethyl-4-methylphenyl)carbamate
CID 58892825
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
CID 87923178
tert-butyl N-(2-amino-4-phenyl-5-propylphenyl)carbamate
CID 91489697

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid?
The IUPAC name of 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid (CID 91485481) is 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid.
What is the SMILES notation for 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid?
The canonical SMILES for 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid is Cc1cc(OCCc2ccc(N)c(NC(=O)OC(C)(C)C)c2C)cc(-c2cccc(S(=O)(=O)O)c2Cl)c1.
What is the InChIKey of 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid?
The InChIKey is LUWAEJXNZIWZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O6S/c1-16-13-19(21-7-6-8-23(24(21)28)37(32,33)34)15-20(14-16)35-12-11-18-9-10-22(29)25(17(18)2)30-26(31)36-27(3,4)5/h6-10,13-15H,11-12,29H2,1-5H3,(H,30,31)(H,32,33,34).
What are the key properties of 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid?
3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid has a molecular weight of 547.07 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid is sourced from PubChem (CID 91485481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).