4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide

C24H32IN5O4S — CID 25055278

IUPAC4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
SMILESCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(I)cc2)C(C(=O)NCc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C24H32IN5O4S/c1-27(2)17-23(31)29-13-14-30(35(33,34)21-11-7-19(25)8-12-21)22(16-29)24(32)26-15-18-5-9-20(10-6-18)28(3)4/h5-12,22H,13-17H2,1-4H3,(H,26,32)
InChIKeySVGCDNVANQENGT-UHFFFAOYSA-N
MW613.52 g/mol
LogP1.44
Rot. Bonds8

About 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide

4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 25055278) has the molecular formula C24H32IN5O4S and a molecular weight of 613.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
PubChem CID25055278
Molecular FormulaC24H32IN5O4S
Molecular Weight613.52 g/mol
Exact Mass613.12
IUPAC Name4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
SMILESCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(I)cc2)C(C(=O)NCc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C24H32IN5O4S/c1-27(2)17-23(31)29-13-14-30(35(33,34)21-11-7-19(25)8-12-21)22(16-29)24(32)26-15-18-5-9-20(10-6-18)28(3)4/h5-12,22H,13-17H2,1-4H3,(H,26,32)
InChIKeySVGCDNVANQENGT-UHFFFAOYSA-N
XLogP1.44
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.52
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
CID 67412541
tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
CID 25055032
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241350
(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37269038
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide (CID 25055278) is 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide is CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(I)cc2)C(C(=O)NCc2ccc(N(C)C)cc2)C1.
What is the InChIKey of 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is SVGCDNVANQENGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32IN5O4S/c1-27(2)17-23(31)29-13-14-30(35(33,34)21-11-7-19(25)8-12-21)22(16-29)24(32)26-15-18-5-9-20(10-6-18)28(3)4/h5-12,22H,13-17H2,1-4H3,(H,26,32).
What are the key properties of 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 613.52 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 25055278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).