4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide

C21H23N3O2S2 — CID 90597570

IUPAC4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide
SMILESCc1cccc(-c2ccc(S(=O)(=O)NC3CCN(c4nccs4)CC3)cc2)c1
InChIInChI=1S/C21H23N3O2S2/c1-16-3-2-4-18(15-16)17-5-7-20(8-6-17)28(25,26)23-19-9-12-24(13-10-19)21-22-11-14-27-21/h2-8,11,14-15,19,23H,9-10,12-13H2,1H3
InChIKeyVMIOTEFDPGRERD-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.07
Rot. Bonds5

About 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide

4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide (PubChem CID 90597570) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide
PubChem CID90597570
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide
SMILESCc1cccc(-c2ccc(S(=O)(=O)NC3CCN(c4nccs4)CC3)cc2)c1
InChIInChI=1S/C21H23N3O2S2/c1-16-3-2-4-18(15-16)17-5-7-20(8-6-17)28(25,26)23-19-9-12-24(13-10-19)21-22-11-14-27-21/h2-8,11,14-15,19,23H,9-10,12-13H2,1H3
InChIKeyVMIOTEFDPGRERD-UHFFFAOYSA-N
XLogP4.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide (CID 90597570) is 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide is Cc1cccc(-c2ccc(S(=O)(=O)NC3CCN(c4nccs4)CC3)cc2)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is VMIOTEFDPGRERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-16-3-2-4-18(15-16)17-5-7-20(8-6-17)28(25,26)23-19-9-12-24(13-10-19)21-22-11-14-27-21/h2-8,11,14-15,19,23H,9-10,12-13H2,1H3.
What are the key properties of 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide?
4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 413.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90597570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).