3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid

C26H27NO5S — CID 141001980

IUPAC3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(N(C(C)C)S(=O)(=O)c2ccccc2)c(OCc2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C26H27NO5S/c1-19(2)27(33(30,31)23-10-5-4-6-11-23)24-14-12-20(3)16-25(24)32-18-22-9-7-8-21(17-22)13-15-26(28)29/h4-17,19H,18H2,1-3H3,(H,28,29)
InChIKeySACRBZRDXWQXHU-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.28
Rot. Bonds9

About 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid

3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 141001980) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID141001980
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(N(C(C)C)S(=O)(=O)c2ccccc2)c(OCc2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C26H27NO5S/c1-19(2)27(33(30,31)23-10-5-4-6-11-23)24-14-12-20(3)16-25(24)32-18-22-9-7-8-21(17-22)13-15-26(28)29/h4-17,19H,18H2,1-3H3,(H,28,29)
InChIKeySACRBZRDXWQXHU-UHFFFAOYSA-N
XLogP5.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenyl]ethenyl]benzoic acid
CID 23378603
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid (CID 141001980) is 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid is Cc1ccc(N(C(C)C)S(=O)(=O)c2ccccc2)c(OCc2cccc(C=CC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is SACRBZRDXWQXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-19(2)27(33(30,31)23-10-5-4-6-11-23)24-14-12-20(3)16-25(24)32-18-22-9-7-8-21(17-22)13-15-26(28)29/h4-17,19H,18H2,1-3H3,(H,28,29).
What are the key properties of 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid?
3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 465.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 141001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).