4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid

C20H25NO5S — CID 87923178

IUPAC4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C20H25NO5S/c1-14-5-12-18(27(23,24)25)16(13-14)9-6-15-7-10-17(11-8-15)21-19(22)26-20(2,3)4/h5,7-8,10-13H,6,9H2,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyCKIADYHOZXTHJB-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.37
Rot. Bonds5

About 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid

4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid (PubChem CID 87923178) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
PubChem CID87923178
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C20H25NO5S/c1-14-5-12-18(27(23,24)25)16(13-14)9-6-15-7-10-17(11-8-15)21-19(22)26-20(2,3)4/h5,7-8,10-13H,6,9H2,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyCKIADYHOZXTHJB-UHFFFAOYSA-N
XLogP4.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
CID 171107666
tert-butyl N-[4-[(2-methoxy-5-methylphenyl)methyl-methylcarbamoyl]phenyl]carbamate
CID 9469960
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
CID 54384107
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[4-[3-(propan-2-ylsulfamoylamino)propyl]phenyl]carbamate
CID 110613438

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid (CID 87923178) is 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCc2ccc(NC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid?
The InChIKey is CKIADYHOZXTHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-14-5-12-18(27(23,24)25)16(13-14)9-6-15-7-10-17(11-8-15)21-19(22)26-20(2,3)4/h5,7-8,10-13H,6,9H2,1-4H3,(H,21,22)(H,23,24,25).
What are the key properties of 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid?
4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid has a molecular weight of 391.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 87923178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).