4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

C17H21ClN6O3S — CID 18382282

IUPAC4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)cc1
InChIInChI=1S/C17H21ClN6O3S/c1-11-14(15(18)22(2)21-11)28(26,27)24-9-7-23(8-10-24)17(25)13-5-3-12(4-6-13)16(19)20/h3-6H,7-10H2,1-2H3,(H3,19,20)
InChIKeyVKGLKNLZKZXHGQ-UHFFFAOYSA-N
MW424.91 g/mol
LogP0.81
Rot. Bonds4

About 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 18382282) has the molecular formula C17H21ClN6O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
PubChem CID18382282
Molecular FormulaC17H21ClN6O3S
Molecular Weight424.91 g/mol
Exact Mass424.11
IUPAC Name4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)cc1
InChIInChI=1S/C17H21ClN6O3S/c1-11-14(15(18)22(2)21-11)28(26,27)24-9-7-23(8-10-24)17(25)13-5-3-12(4-6-13)16(19)20/h3-6H,7-10H2,1-2H3,(H3,19,20)
InChIKeyVKGLKNLZKZXHGQ-UHFFFAOYSA-N
XLogP0.81
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
4-[4-(2-amino-4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382188
(2,4-dichlorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078832
3-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382093
4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylthiomorpholine
CID 3868687
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-hydroxypiperidine-4-carboxylic acid
CID 56875241
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(4-chlorophenyl)piperidin-4-ol
CID 2777780
(2-methylphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078803

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (CID 18382282) is 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is VKGLKNLZKZXHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3S/c1-11-14(15(18)22(2)21-11)28(26,27)24-9-7-23(8-10-24)17(25)13-5-3-12(4-6-13)16(19)20/h3-6H,7-10H2,1-2H3,(H3,19,20).
What are the key properties of 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 424.91 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 18382282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).