(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid

C17H22N2O5S — CID 120692396

IUPAC(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-2-3-7-15(17(21)22)19-16(20)13-5-4-6-14(10-13)25(23,24)18-11-12-8-9-12/h2-6,10,12,15,18H,7-9,11H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyKYGZXOKUZNHETL-NSCUHMNNSA-N
MW366.44 g/mol
LogP1.52
Rot. Bonds9

About (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid

(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid (PubChem CID 120692396) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid
PubChem CID120692396
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-2-3-7-15(17(21)22)19-16(20)13-5-4-6-14(10-13)25(23,24)18-11-12-8-9-12/h2-6,10,12,15,18H,7-9,11H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyKYGZXOKUZNHETL-NSCUHMNNSA-N
XLogP1.52
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethylsulfamoyl)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 51953527
N-(4-anilinophenyl)-3-(cyclopropylmethylsulfamoyl)benzamide
CID 37005243
3-(cyclopropylmethylsulfamoyl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 100624397
3-(cyclopropylmethylsulfamoyl)-N-(1,1-diphenylethyl)benzamide
CID 56523768
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
CID 120694145
(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid
CID 120692413
3-(cyclopropylmethylsulfamoyl)-N-(4-propan-2-ylphenyl)benzamide
CID 36991894
N-(2-amino-1-cyclohexylethyl)-3-(cyclopropylmethylsulfamoyl)benzamide;hydrochloride
CID 119591529
3-(cyclopropylmethylsulfamoyl)-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119508576
(E)-2-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]hex-4-enoic acid
CID 120693808
3-(cyclopropylmethylsulfamoyl)-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617470
N-(3-aminobutyl)-3-(cyclopropylmethylsulfamoyl)benzamide;hydrochloride
CID 119498741

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid (CID 120692396) is (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)C(=O)O.
What is the InChIKey of (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid?
The InChIKey is KYGZXOKUZNHETL-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-2-3-7-15(17(21)22)19-16(20)13-5-4-6-14(10-13)25(23,24)18-11-12-8-9-12/h2-6,10,12,15,18H,7-9,11H2,1H3,(H,19,20)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid?
(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid has a molecular weight of 366.44 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).