2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate

C29H30N2O5S — CID 58362448

IUPAC2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C(=O)OC(C)(C)C)c2ccc(-c3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C29H30N2O5S/c1-21-9-16-25(17-10-21)37(33,34)35-20-19-31(28(32)36-29(2,3)4)24-14-11-23(12-15-24)27-18-13-22-7-5-6-8-26(22)30-27/h5-18H,19-20H2,1-4H3
InChIKeyAUBKLJLTODTLBM-UHFFFAOYSA-N
MW518.64 g/mol
LogP6.36
Rot. Bonds7

About 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 58362448) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate
PubChem CID58362448
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C(=O)OC(C)(C)C)c2ccc(-c3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C29H30N2O5S/c1-21-9-16-25(17-10-21)37(33,34)35-20-19-31(28(32)36-29(2,3)4)24-14-11-23(12-15-24)27-18-13-22-7-5-6-8-26(22)30-27/h5-18H,19-20H2,1-4H3
InChIKeyAUBKLJLTODTLBM-UHFFFAOYSA-N
XLogP6.36
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate (CID 58362448) is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(C(=O)OC(C)(C)C)c2ccc(-c3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is AUBKLJLTODTLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-21-9-16-25(17-10-21)37(33,34)35-20-19-31(28(32)36-29(2,3)4)24-14-11-23(12-15-24)27-18-13-22-7-5-6-8-26(22)30-27/h5-18H,19-20H2,1-4H3.
What are the key properties of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate?
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 518.64 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58362448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).