4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C25H27FN4O4S2 — CID 161473916

IUPAC4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILES[H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccc(F)cc1.[H][H]
InChIInChI=1S/C25H25FN4O4S2.H2/c1-16(31)22(23(27)19-2-6-20(26)7-3-19)24(32)30-13-10-18(11-14-30)17-4-8-21(9-5-17)36(33,34)29-25-28-12-15-35-25;/h2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);1H/b22-16+,27-23+;
InChIKeyWDLOVFMWHIOAHX-AVTHEAKOSA-N
MW530.65 g/mol
LogP4.94
Rot. Bonds7

About 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 161473916) has the molecular formula C25H27FN4O4S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID161473916
Molecular FormulaC25H27FN4O4S2
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILES[H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccc(F)cc1.[H][H]
InChIInChI=1S/C25H25FN4O4S2.H2/c1-16(31)22(23(27)19-2-6-20(26)7-3-19)24(32)30-13-10-18(11-14-30)17-4-8-21(9-5-17)36(33,34)29-25-28-12-15-35-25;/h2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);1H/b22-16+,27-23+;
InChIKeyWDLOVFMWHIOAHX-AVTHEAKOSA-N
XLogP4.94
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 161207419
1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159721244
1-(4-fluorobenzoyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17223956
4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 162092687
4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 157330587
4-[1-[(2S)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158574790
4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215087
4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215283
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
CID 160691780
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
N-[(2,4-difluorophenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87486453

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 161473916) is 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is [H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccc(F)cc1.[H][H].
What is the InChIKey of 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is WDLOVFMWHIOAHX-AVTHEAKOSA-N. The full InChI is InChI=1S/C25H25FN4O4S2.H2/c1-16(31)22(23(27)19-2-6-20(26)7-3-19)24(32)30-13-10-18(11-14-30)17-4-8-21(9-5-17)36(33,34)29-25-28-12-15-35-25;/h2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);1H/b22-16+,27-23+;.
What are the key properties of 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 530.65 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161473916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).