(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide

C25H22N2O4S — CID 56547389

IUPAC(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H22N2O4S/c28-24(16-11-17-9-14-19(15-10-17)32(29,30)27-18-12-13-18)26-25-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)25/h1-11,14-16,18,25,27H,12-13H2,(H,26,28)/b16-11+
InChIKeyRHRHNVDXPGFHOA-LFIBNONCSA-N
MW446.53 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide

(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide (PubChem CID 56547389) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
PubChem CID56547389
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H22N2O4S/c28-24(16-11-17-9-14-19(15-10-17)32(29,30)27-18-12-13-18)26-25-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)25/h1-11,14-16,18,25,27H,12-13H2,(H,26,28)/b16-11+
InChIKeyRHRHNVDXPGFHOA-LFIBNONCSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(furan-2-yl)butan-2-yl]prop-2-enamide
CID 55687353
N-[4-(cyclohexylsulfamoyl)phenyl]-9H-xanthene-9-carboxamide
CID 2228289
(E)-N-benzyl-N-butan-2-yl-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687745
N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 55687381
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76899841
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 56547158
4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 39412399
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 72688877
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-phenylphenoxy)ethyl]prop-2-enamide
CID 75920130
3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2-methyl-1,3-benzoxazol-6-yl)prop-2-enamide
CID 103597898
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 19164284
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 39288139

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide (CID 56547389) is (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NC1c2ccccc2Oc2ccccc21.
What is the InChIKey of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
The InChIKey is RHRHNVDXPGFHOA-LFIBNONCSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-24(16-11-17-9-14-19(15-10-17)32(29,30)27-18-12-13-18)26-25-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)25/h1-11,14-16,18,25,27H,12-13H2,(H,26,28)/b16-11+.
What are the key properties of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide is sourced from PubChem (CID 56547389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).