tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate

C30H32N2O5S — CID 67110179

IUPACtert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Oc3ccc4ccccc4n3)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N2O5S/c1-20(2)28(29(33)37-30(3,4)5)32-38(34,35)25-17-12-22(13-18-25)21-10-15-24(16-11-21)36-27-19-14-23-8-6-7-9-26(23)31-27/h6-20,28,32H,1-5H3
InChIKeyCQQCTWWMLJCGRP-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.34
Rot. Bonds8

About tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate

tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate (PubChem CID 67110179) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
PubChem CID67110179
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Nametert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Oc3ccc4ccccc4n3)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N2O5S/c1-20(2)28(29(33)37-30(3,4)5)32-38(34,35)25-17-12-22(13-18-25)21-10-15-24(16-11-21)36-27-19-14-23-8-6-7-9-26(23)31-27/h6-20,28,32H,1-5H3
InChIKeyCQQCTWWMLJCGRP-UHFFFAOYSA-N
XLogP6.34
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate with MolForge

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Related Compounds

tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110806
tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 67110442
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68712909
tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68711043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate (CID 67110179) is tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Oc3ccc4ccccc4n3)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate?
The InChIKey is CQQCTWWMLJCGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-20(2)28(29(33)37-30(3,4)5)32-38(34,35)25-17-12-22(13-18-25)21-10-15-24(16-11-21)36-27-19-14-23-8-6-7-9-26(23)31-27/h6-20,28,32H,1-5H3.
What are the key properties of tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate?
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate has a molecular weight of 532.66 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 67110179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).