(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid

C16H22N2O6S — CID 120693885

IUPAC(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C16H22N2O6S/c1-5-6-7-12(16(20)21)17-15(19)11-8-9-13(24-4)14(10-11)25(22,23)18(2)3/h5-6,8-10,12H,7H2,1-4H3,(H,17,19)(H,20,21)/b6-5+
InChIKeyPYOJUFKVRQOTPA-AATRIKPKSA-N
MW370.43 g/mol
LogP1.09
Rot. Bonds8

About (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid

(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid (PubChem CID 120693885) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid
PubChem CID120693885
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C16H22N2O6S/c1-5-6-7-12(16(20)21)17-15(19)11-8-9-13(24-4)14(10-11)25(22,23)18(2)3/h5-6,8-10,12H,7H2,1-4H3,(H,17,19)(H,20,21)/b6-5+
InChIKeyPYOJUFKVRQOTPA-AATRIKPKSA-N
XLogP1.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-4-methylpentanoic acid
CID 119364324
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
(2R)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]propanoic acid
CID 119370205
3-(dimethylsulfamoyl)-4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 92517191
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
N-(2-aminoethyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide;hydrochloride
CID 119383906
N-[(2S)-2-(dimethylamino)propyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 126838118
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
N-(1-cyanobutyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 71934225
3-(dimethylsulfamoyl)-N-[(2R)-2-(ethylamino)propyl]-4-methoxybenzamide
CID 120650659

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid (CID 120693885) is (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid?
The InChIKey is PYOJUFKVRQOTPA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-5-6-7-12(16(20)21)17-15(19)11-8-9-13(24-4)14(10-11)25(22,23)18(2)3/h5-6,8-10,12H,7H2,1-4H3,(H,17,19)(H,20,21)/b6-5+.
What are the key properties of (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid?
(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid has a molecular weight of 370.43 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).