3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide

C21H27N5O5S2 — CID 10648867

IUPAC3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2ccccc2)C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)
InChIKeyYAKMXJXZAGEXAX-UHFFFAOYSA-N
MW493.61 g/mol
LogP-0.04
Rot. Bonds8

About 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide

3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide (PubChem CID 10648867) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
PubChem CID10648867
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Name3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2ccccc2)C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)
InChIKeyYAKMXJXZAGEXAX-UHFFFAOYSA-N
XLogP-0.04
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide (CID 10648867) is 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2ccccc2)C(=O)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is YAKMXJXZAGEXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23).
What are the key properties of 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide?
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 493.61 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 10648867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).