N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C15H18N4O5S2 — CID 22694453

IUPACN-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H18N4O5S2/c20-15-6-11-25(21,22)19(15)13-2-4-14(5-3-13)26(23,24)17-7-1-9-18-10-8-16-12-18/h2-5,8,10,12,17H,1,6-7,9,11H2
InChIKeyUCRJTSXEPATPHB-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.32
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 22694453) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
PubChem CID22694453
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H18N4O5S2/c20-15-6-11-25(21,22)19(15)13-2-4-14(5-3-13)26(23,24)17-7-1-9-18-10-8-16-12-18/h2-5,8,10,12,17H,1,6-7,9,11H2
InChIKeyUCRJTSXEPATPHB-UHFFFAOYSA-N
XLogP0.32
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.32
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-(3-propan-2-yloxypropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694967
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-[(2R)-2-(diethylamino)propyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343407
6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 28828807
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51072939
N-[(2R)-2-pyrrolidin-1-ylpropyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 42343400
N-(4-pyrrolidin-1-ylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694532
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 22694453) is N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
The InChIKey is UCRJTSXEPATPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c20-15-6-11-25(21,22)19(15)13-2-4-14(5-3-13)26(23,24)17-7-1-9-18-10-8-16-12-18/h2-5,8,10,12,17H,1,6-7,9,11H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 398.47 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 22694453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).