(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid

C18H27NO5S — CID 9160655

IUPAC(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C18H27NO5S/c1-13(2)11-19(12-14(3)4)25(22,23)17-10-15(7-9-18(20)21)6-8-16(17)24-5/h6-10,13-14H,11-12H2,1-5H3,(H,20,21)/b9-7+
InChIKeySDWWQSBVAYATMO-VQHVLOKHSA-N
MW369.48 g/mol
LogP3.10
Rot. Bonds9

About (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 9160655) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID9160655
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C18H27NO5S/c1-13(2)11-19(12-14(3)4)25(22,23)17-10-15(7-9-18(20)21)6-8-16(17)24-5/h6-10,13-14H,11-12H2,1-5H3,(H,20,21)/b9-7+
InChIKeySDWWQSBVAYATMO-VQHVLOKHSA-N
XLogP3.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.10
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

(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160552
2-methoxy-5-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166187507
5-amino-2-methoxy-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587371
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 16642404
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 4969110
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2,2-diphenylethyl)prop-2-enamide
CID 26795755

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (CID 9160655) is (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is SDWWQSBVAYATMO-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13(2)11-19(12-14(3)4)25(22,23)17-10-15(7-9-18(20)21)6-8-16(17)24-5/h6-10,13-14H,11-12H2,1-5H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 369.48 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 9160655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).