(E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide

C21H27N3O3S — CID 86954439

IUPAC(E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide
SMILESCc1cccnc1C(NC(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1)C(C)C
InChIInChI=1S/C21H27N3O3S/c1-15(2)20(21-16(3)7-6-14-22-21)23-19(25)13-10-17-8-11-18(12-9-17)28(26,27)24(4)5/h6-15,20H,1-5H3,(H,23,25)/b13-10+
InChIKeyXKBVRVHITNFRBA-JLHYYAGUSA-N
MW401.53 g/mol
LogP3.17
Rot. Bonds7

About (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide

(E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide (PubChem CID 86954439) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide
PubChem CID86954439
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide
SMILESCc1cccnc1C(NC(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1)C(C)C
InChIInChI=1S/C21H27N3O3S/c1-15(2)20(21-16(3)7-6-14-22-21)23-19(25)13-10-17-8-11-18(12-9-17)28(26,27)24(4)5/h6-15,20H,1-5H3,(H,23,25)/b13-10+
InChIKeyXKBVRVHITNFRBA-JLHYYAGUSA-N
XLogP3.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.17
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-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 6217942
(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 86938904
3-[4-(dimethylsulfamoyl)phenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 72686736
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[(1R)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481779
(2S)-2-methyl-N-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfanylpropanamide
CID 95628271
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9328746
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 26863375
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 39896084
(E)-3-(4-hydroxyphenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84553243
(1R)-2-methyl-1-(3-methyl-2-pyridinyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 97232104

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide (CID 86954439) is (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide is Cc1cccnc1C(NC(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1)C(C)C.
What is the InChIKey of (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide?
The InChIKey is XKBVRVHITNFRBA-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15(2)20(21-16(3)7-6-14-22-21)23-19(25)13-10-17-8-11-18(12-9-17)28(26,27)24(4)5/h6-15,20H,1-5H3,(H,23,25)/b13-10+.
What are the key properties of (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide?
(E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide has a molecular weight of 401.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylsulfamoyl)phenyl]-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]prop-2-enamide is sourced from PubChem (CID 86954439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).