N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide

C22H27N3O2S2 — CID 71624177

IUPACN-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O2S2/c1-5-24(6-2)20-11-9-19(10-12-20)16-25(22-23-15-18(4)28-22)29(26,27)21-13-7-17(3)8-14-21/h7-15H,5-6,16H2,1-4H3
InChIKeyJDRCDVZZIVLMMJ-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.00
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71624177) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71624177
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O2S2/c1-5-24(6-2)20-11-9-19(10-12-20)16-25(22-23-15-18(4)28-22)29(26,27)21-13-7-17(3)8-14-21/h7-15H,5-6,16H2,1-4H3
InChIKeyJDRCDVZZIVLMMJ-UHFFFAOYSA-N
XLogP5.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 71624177) is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide is CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JDRCDVZZIVLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-5-24(6-2)20-11-9-19(10-12-20)16-25(22-23-15-18(4)28-22)29(26,27)21-13-7-17(3)8-14-21/h7-15H,5-6,16H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 429.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).