N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide

C20H22FN5O3S2 — CID 122619329

IUPACN-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide
SMILESCN1CCN(C(=O)/C=C/c2c(NS(=O)(=O)c3cccs3)cc3c(ncn3C)c2F)CC1
InChIInChI=1S/C20H22FN5O3S2/c1-24-7-9-26(10-8-24)17(27)6-5-14-15(23-31(28,29)18-4-3-11-30-18)12-16-20(19(14)21)22-13-25(16)2/h3-6,11-13,23H,7-10H2,1-2H3/b6-5+
InChIKeyGLNHNKKCUHECIS-AATRIKPKSA-N
MW463.56 g/mol
LogP2.36
Rot. Bonds5

About N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide

N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide (PubChem CID 122619329) has the molecular formula C20H22FN5O3S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide
PubChem CID122619329
Molecular FormulaC20H22FN5O3S2
Molecular Weight463.56 g/mol
Exact Mass463.11
IUPAC NameN-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide
SMILESCN1CCN(C(=O)/C=C/c2c(NS(=O)(=O)c3cccs3)cc3c(ncn3C)c2F)CC1
InChIInChI=1S/C20H22FN5O3S2/c1-24-7-9-26(10-8-24)17(27)6-5-14-15(23-31(28,29)18-4-3-11-30-18)12-16-20(19(14)21)22-13-25(16)2/h3-6,11-13,23H,7-10H2,1-2H3/b6-5+
InChIKeyGLNHNKKCUHECIS-AATRIKPKSA-N
XLogP2.36
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide
CID 122619496
N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide
CID 134247358
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-sulfonamide
CID 47097552
N-(5-fluoro-2-piperidin-1-ylphenyl)thiophene-2-sulfonamide
CID 113092648
N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide
CID 78851118
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]thiophene-2-sulfonamide
CID 113011285
N-[4-fluoro-2-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 70133210
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144
N-fluorothiophene-2-sulfonamide
CID 175398216
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide (CID 122619329) is N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide is CN1CCN(C(=O)/C=C/c2c(NS(=O)(=O)c3cccs3)cc3c(ncn3C)c2F)CC1.
What is the InChIKey of N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is GLNHNKKCUHECIS-AATRIKPKSA-N. The full InChI is InChI=1S/C20H22FN5O3S2/c1-24-7-9-26(10-8-24)17(27)6-5-14-15(23-31(28,29)18-4-3-11-30-18)12-16-20(19(14)21)22-13-25(16)2/h3-6,11-13,23H,7-10H2,1-2H3/b6-5+.
What are the key properties of N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 463.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 122619329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).