(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid

C16H21NO7S — CID 1278640

IUPAC(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC[C@@H]2CCCO2)c1OC
InChIInChI=1S/C16H21NO7S/c1-22-13-8-11(5-6-15(18)19)9-14(16(13)23-2)25(20,21)17-10-12-4-3-7-24-12/h5-6,8-9,12,17H,3-4,7,10H2,1-2H3,(H,18,19)/b6-5+/t12-/m0/s1
InChIKeyURUYMBLNNRQHLT-FYJFLYSWSA-N
MW371.41 g/mol
LogP1.26
Rot. Bonds8

About (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 1278640) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID1278640
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC[C@@H]2CCCO2)c1OC
InChIInChI=1S/C16H21NO7S/c1-22-13-8-11(5-6-15(18)19)9-14(16(13)23-2)25(20,21)17-10-12-4-3-7-24-12/h5-6,8-9,12,17H,3-4,7,10H2,1-2H3,(H,18,19)/b6-5+/t12-/m0/s1
InChIKeyURUYMBLNNRQHLT-FYJFLYSWSA-N
XLogP1.26
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2,3,5-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1085540
4-methoxy-2,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 95969874
2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682484
4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2968373
4-methoxy-N,N-dimethyl-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 100829062
5-tert-butyl-2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 850067
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312
2,3-dichloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 900517
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98100739
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid (CID 1278640) is (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC[C@@H]2CCCO2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is URUYMBLNNRQHLT-FYJFLYSWSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-22-13-8-11(5-6-15(18)19)9-14(16(13)23-2)25(20,21)17-10-12-4-3-7-24-12/h5-6,8-9,12,17H,3-4,7,10H2,1-2H3,(H,18,19)/b6-5+/t12-/m0/s1.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 371.41 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 1278640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).