2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid

C31H29NO5S — CID 59727214

IUPAC2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(-c2ccc(C#Cc3ccc4cc(OC)ccc4c3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H29NO5S/c1-4-31(5-2,30(33)34)32-38(35,36)29-18-15-25(16-19-29)24-11-8-22(9-12-24)6-7-23-10-13-27-21-28(37-3)17-14-26(27)20-23/h8-21,32H,4-5H2,1-3H3,(H,33,34)
InChIKeyKYDLCDYSRTXVOT-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.84
Rot. Bonds8

About 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid

2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 59727214) has the molecular formula C31H29NO5S and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID59727214
Molecular FormulaC31H29NO5S
Molecular Weight527.64 g/mol
Exact Mass527.18
IUPAC Name2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(-c2ccc(C#Cc3ccc4cc(OC)ccc4c3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H29NO5S/c1-4-31(5-2,30(33)34)32-38(35,36)29-18-15-25(16-19-29)24-11-8-22(9-12-24)6-7-23-10-13-27-21-28(37-3)17-14-26(27)20-23/h8-21,32H,4-5H2,1-3H3,(H,33,34)
InChIKeyKYDLCDYSRTXVOT-UHFFFAOYSA-N
XLogP5.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79814367
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
6-methoxy-N-(2-methylbutan-2-yl)naphthalene-2-sulfonamide
CID 100505966
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 107868301
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
CID 102479006
4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 177255800
2-[(4-ethoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61261369
N-(1-amino-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 61133016
N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 114293806
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
CID 10524866

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 59727214) is 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid is CCC(CC)(NS(=O)(=O)c1ccc(-c2ccc(C#Cc3ccc4cc(OC)ccc4c3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is KYDLCDYSRTXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5S/c1-4-31(5-2,30(33)34)32-38(35,36)29-18-15-25(16-19-29)24-11-8-22(9-12-24)6-7-23-10-13-27-21-28(37-3)17-14-26(27)20-23/h8-21,32H,4-5H2,1-3H3,(H,33,34).
What are the key properties of 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid?
2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 527.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59727214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).