N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C16H25N3O6S2 — CID 21005642

IUPACN-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C16H25N3O6S2/c1-4-25-14-7-6-13(19-16(20)8-11-26(19,21)22)12-15(14)27(23,24)17-9-5-10-18(2)3/h6-7,12,17H,4-5,8-11H2,1-3H3
InChIKeyOPCWHTZUULTZOB-UHFFFAOYSA-N
MW419.53 g/mol
LogP0.38
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 21005642) has the molecular formula C16H25N3O6S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID21005642
Molecular FormulaC16H25N3O6S2
Molecular Weight419.53 g/mol
Exact Mass419.12
IUPAC NameN-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESCCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C16H25N3O6S2/c1-4-25-14-7-6-13(19-16(20)8-11-26(19,21)22)12-15(14)27(23,24)17-9-5-10-18(2)3/h6-7,12,17H,4-5,8-11H2,1-3H3
InChIKeyOPCWHTZUULTZOB-UHFFFAOYSA-N
XLogP0.38
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005669
N-cyclopropyl-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005629
2-ethoxy-N-(4-fluorophenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005695
2-ethoxy-N-(2-ethyl-6-methylphenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005687
N-(2,4-difluorophenyl)-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005723
2-ethoxy-N-(2-morpholin-4-ylphenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005717
N-butyl-2-methoxy-N-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695092
N-(2-ethoxyphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694559
2-methoxy-N-propan-2-yl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694392
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004940
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306774
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 21005642) is N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is OPCWHTZUULTZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6S2/c1-4-25-14-7-6-13(19-16(20)8-11-26(19,21)22)12-15(14)27(23,24)17-9-5-10-18(2)3/h6-7,12,17H,4-5,8-11H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 419.53 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-ethoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 21005642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).