4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide

C22H24N4O4S2 — CID 162652862

IUPAC4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(CN3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C22H24N4O4S2/c1-16-8-10-19(11-9-16)32(29,30)24-22-23-20(15-25-12-3-2-4-13-25)21(31-22)17-6-5-7-18(14-17)26(27)28/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,24)
InChIKeyHBOLQRQDGVAUHB-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.81
Rot. Bonds7

About 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide

4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 162652862) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID162652862
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(CN3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C22H24N4O4S2/c1-16-8-10-19(11-9-16)32(29,30)24-22-23-20(15-25-12-3-2-4-13-25)21(31-22)17-6-5-7-18(14-17)26(27)28/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,24)
InChIKeyHBOLQRQDGVAUHB-UHFFFAOYSA-N
XLogP4.81
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 162652862) is 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(CN3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is HBOLQRQDGVAUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-16-8-10-19(11-9-16)32(29,30)24-22-23-20(15-25-12-3-2-4-13-25)21(31-22)17-6-5-7-18(14-17)26(27)28/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,24).
What are the key properties of 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(3-nitrophenyl)-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162652862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).