(4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium

C23H22ClFN5O3S2+ — CID 174521331

IUPAC(4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
SMILESO=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN5O3S2/c24-19-5-3-18(4-6-19)23(31)27-28-26-15-21-9-10-22(34-21)35(32,33)30-13-11-29(12-14-30)16-17-1-7-20(25)8-2-17/h1-10H,11-16H2/q+1
InChIKeyFADXZTKUPYETMO-UHFFFAOYSA-N
MW535.05 g/mol
LogP4.36
Rot. Bonds7

About (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium

(4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium (PubChem CID 174521331) has the molecular formula C23H22ClFN5O3S2+ and a molecular weight of 535.05 g/mol. Its IUPAC name is (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium.

Molecular Properties

Compound Name(4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
PubChem CID174521331
Molecular FormulaC23H22ClFN5O3S2+
Molecular Weight535.05 g/mol
Exact Mass534.08
IUPAC Name(4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
SMILESO=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN5O3S2/c24-19-5-3-18(4-6-19)23(31)27-28-26-15-21-9-10-22(34-21)35(32,33)30-13-11-29(12-14-30)16-17-1-7-20(25)8-2-17/h1-10H,11-16H2/q+1
InChIKeyFADXZTKUPYETMO-UHFFFAOYSA-N
XLogP4.36
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4-chlorobenzoyl)imino-[[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
CID 174521430
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110359006
(4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
CID 174521330
1-benzyl-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113073930
2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 47012540
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-(5-ethylthiophen-2-yl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 113074210
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
[5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium
CID 175247307

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?
The IUPAC name of (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium (CID 174521331) is (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium.
What is the SMILES notation for (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?
The canonical SMILES for (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium is O=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?
The InChIKey is FADXZTKUPYETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN5O3S2/c24-19-5-3-18(4-6-19)23(31)27-28-26-15-21-9-10-22(34-21)35(32,33)30-13-11-29(12-14-30)16-17-1-7-20(25)8-2-17/h1-10H,11-16H2/q+1.
What are the key properties of (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?
(4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium has a molecular weight of 535.05 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorobenzoyl)imino-[[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium is sourced from PubChem (CID 174521331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).