(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide

C21H23FN4O4S — CID 171483058

IUPAC(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide
SMILESCNS(=O)(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2oc3c(C)c(F)ccc3c2C)cn1
InChIInChI=1S/C21H23FN4O4S/c1-13-16-7-8-17(22)14(2)21(16)30-18(13)12-26(4)20(27)10-6-15-5-9-19(24-11-15)25-31(28,29)23-3/h5-11,23H,12H2,1-4H3,(H,24,25)/b10-6+
InChIKeyCCZHYUOPHQJWTK-UXBLZVDNSA-N
MW446.50 g/mol
LogP3.13
Rot. Bonds7

About (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide

(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide (PubChem CID 171483058) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide
PubChem CID171483058
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide
SMILESCNS(=O)(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2oc3c(C)c(F)ccc3c2C)cn1
InChIInChI=1S/C21H23FN4O4S/c1-13-16-7-8-17(22)14(2)21(16)30-18(13)12-26(4)20(27)10-6-15-5-9-19(24-11-15)25-31(28,29)23-3/h5-11,23H,12H2,1-4H3,(H,24,25)/b10-6+
InChIKeyCCZHYUOPHQJWTK-UXBLZVDNSA-N
XLogP3.13
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Afn-1252
CID 10407120
Padnarsertib
CID 117779453
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658205
1-(3-Methyl-benzofuran-2-carbonyl)-3-(3-methyl-pyridin-2-yl)-thiourea
CID 741781
N-Methyl-N-[(3-Methyl-1-Benzofuran-2-Yl)methyl]-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)propanamide
CID 57576874
N-(4-methylpyridin-2-yl)-1-benzofuran-2-carboxamide
CID 2872083
3-methyl-N-(5-methyl-2-pyridinyl)-2-benzofurancarboxamide
CID 18106749
3-methyl-N-(4-methylpyridin-2-yl)-1-benzofuran-2-carboxamide
CID 21211963
N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 748350
(E)-N-Methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(2-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)acrylamide
CID 16659988
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 16660305
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
CID 23657990

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide (CID 171483058) is (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide is CNS(=O)(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2oc3c(C)c(F)ccc3c2C)cn1.
What is the InChIKey of (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide?
The InChIKey is CCZHYUOPHQJWTK-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-13-16-7-8-17(22)14(2)21(16)30-18(13)12-26(4)20(27)10-6-15-5-9-19(24-11-15)25-31(28,29)23-3/h5-11,23H,12H2,1-4H3,(H,24,25)/b10-6+.
What are the key properties of (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide?
(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide has a molecular weight of 446.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 171483058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).