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

C31H34N2O5S — CID 67110207

IUPACtert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N2O5S/c1-21(2)29(30(34)38-31(3,4)5)33-39(35,36)27-18-13-23(14-19-27)22-11-16-26(17-12-22)37-20-25-15-10-24-8-6-7-9-28(24)32-25/h6-19,21,29,33H,20H2,1-5H3
InChIKeyQDPBTFHQPVVOBM-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.13
Rot. Bonds9

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

tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate (PubChem CID 67110207) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
PubChem CID67110207
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Nametert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N2O5S/c1-21(2)29(30(34)38-31(3,4)5)33-39(35,36)27-18-13-23(14-19-27)22-11-16-26(17-12-22)37-20-25-15-10-24-8-6-7-9-28(24)32-25/h6-19,21,29,33H,20H2,1-5H3
InChIKeyQDPBTFHQPVVOBM-UHFFFAOYSA-N
XLogP6.13
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline
CID 91166713
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate
CID 67678401
tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 67110442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate (CID 67110207) is tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate?
The InChIKey is QDPBTFHQPVVOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-21(2)29(30(34)38-31(3,4)5)33-39(35,36)27-18-13-23(14-19-27)22-11-16-26(17-12-22)37-20-25-15-10-24-8-6-7-9-28(24)32-25/h6-19,21,29,33H,20H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate?
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate has a molecular weight of 546.69 g/mol, XLogP of 6.13, 9 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-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 67110207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).