5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide

C22H27ClN4O3S2 — CID 53104391

IUPAC5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCN2CCOCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C
InChIInChI=1S/C22H27ClN4O3S2/c1-16-21(32(28,29)24-8-3-9-27-10-12-30-13-11-27)14-20(26(16)2)22-25-19(15-31-22)17-4-6-18(23)7-5-17/h4-7,14-15,24H,3,8-13H2,1-2H3
InChIKeyNTVIOXNAWAXRCE-UHFFFAOYSA-N
MW495.07 g/mol
LogP3.78
Rot. Bonds8

About 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide

5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide (PubChem CID 53104391) has the molecular formula C22H27ClN4O3S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide
PubChem CID53104391
Molecular FormulaC22H27ClN4O3S2
Molecular Weight495.07 g/mol
Exact Mass494.12
IUPAC Name5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCN2CCOCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C
InChIInChI=1S/C22H27ClN4O3S2/c1-16-21(32(28,29)24-8-3-9-27-10-12-30-13-11-27)14-20(26(16)2)22-25-19(15-31-22)17-4-6-18(23)7-5-17/h4-7,14-15,24H,3,8-13H2,1-2H3
InChIKeyNTVIOXNAWAXRCE-UHFFFAOYSA-N
XLogP3.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 53.78
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-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
CID 53035453
2,4-dichloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3801591
1,2-dimethyl-N-phenyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035430
N-[(4-fluorophenyl)methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035420
N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53104381
4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 141362409
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
CID 20972310
4-fluoro-3-(3-morpholin-4-ylpropylsulfamoyl)benzoic acid
CID 4135399
4-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-amine
CID 133370524
2-chloro-N-(3-morpholin-4-ylpropyl)pyridine-3-sulfonamide
CID 43415001
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
2-bromo-4,5-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3138209

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide (CID 53104391) is 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide is Cc1c(S(=O)(=O)NCCCN2CCOCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C.
What is the InChIKey of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide?
The InChIKey is NTVIOXNAWAXRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S2/c1-16-21(32(28,29)24-8-3-9-27-10-12-30-13-11-27)14-20(26(16)2)22-25-19(15-31-22)17-4-6-18(23)7-5-17/h4-7,14-15,24H,3,8-13H2,1-2H3.
What are the key properties of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide?
5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide has a molecular weight of 495.07 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 53104391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).