N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide

C24H26N4O2S2 — CID 53104381

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc(-c2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C24H26N4O2S2/c1-17-23(32(29,30)25-15-18-10-12-20(13-11-18)27(2)3)14-22(28(17)4)24-26-21(16-31-24)19-8-6-5-7-9-19/h5-14,16,25H,15H2,1-4H3
InChIKeyDKAACEXTNFIOAA-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.67
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide (PubChem CID 53104381) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
PubChem CID53104381
Molecular FormulaC24H26N4O2S2
Molecular Weight466.63 g/mol
Exact Mass466.15
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc(-c2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C24H26N4O2S2/c1-17-23(32(29,30)25-15-18-10-12-20(13-11-18)27(2)3)14-22(28(17)4)24-26-21(16-31-24)19-8-6-5-7-9-19/h5-14,16,25H,15H2,1-4H3
InChIKeyDKAACEXTNFIOAA-UHFFFAOYSA-N
XLogP4.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035420
N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
CID 53035453
1,2-dimethyl-N-phenyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035430
N-(furan-2-ylmethyl)-1,2-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53104479
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
CID 20972310
5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide
CID 53104391
4-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 54774003
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide
CID 53104415
N-[[4-(dimethylamino)phenyl]methyl]naphthalene-1-sulfonamide
CID 3709466
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 9031818
N-(2-chlorophenyl)-1,2-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035527

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide (CID 53104381) is N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide is Cc1c(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc(-c2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide?
The InChIKey is DKAACEXTNFIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-17-23(32(29,30)25-15-18-10-12-20(13-11-18)27(2)3)14-22(28(17)4)24-26-21(16-31-24)19-8-6-5-7-9-19/h5-14,16,25H,15H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide has a molecular weight of 466.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide is sourced from PubChem (CID 53104381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).