4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide

C23H30IN5O4S — CID 67412541

IUPAC4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CN(C(=O)CCN)CCN2S(=O)(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C23H30IN5O4S/c1-27(2)19-7-3-17(4-8-19)15-26-23(31)21-16-28(22(30)11-12-25)13-14-29(21)34(32,33)20-9-5-18(24)6-10-20/h3-10,21H,11-16,25H2,1-2H3,(H,26,31)
InChIKeySEEQYAPRDHVRLZ-UHFFFAOYSA-N
MW599.50 g/mol
LogP1.22
Rot. Bonds8

About 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide

4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 67412541) has the molecular formula C23H30IN5O4S and a molecular weight of 599.50 g/mol. Its IUPAC name is 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
PubChem CID67412541
Molecular FormulaC23H30IN5O4S
Molecular Weight599.50 g/mol
Exact Mass599.11
IUPAC Name4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CN(C(=O)CCN)CCN2S(=O)(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C23H30IN5O4S/c1-27(2)19-7-3-17(4-8-19)15-26-23(31)21-16-28(22(30)11-12-25)13-14-29(21)34(32,33)20-9-5-18(24)6-10-20/h3-10,21H,11-16,25H2,1-2H3,(H,26,31)
InChIKeySEEQYAPRDHVRLZ-UHFFFAOYSA-N
XLogP1.22
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.50
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
CID 25055278
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
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-N-[(4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 166637066
1-(benzenesulfonyl)-N-benzyl-4-(2,2-diphenylacetyl)piperazine-2-carboxamide
CID 68884920
(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
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide (CID 67412541) is 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide is CN(C)c1ccc(CNC(=O)C2CN(C(=O)CCN)CCN2S(=O)(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is SEEQYAPRDHVRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30IN5O4S/c1-27(2)19-7-3-17(4-8-19)15-26-23(31)21-16-28(22(30)11-12-25)13-14-29(21)34(32,33)20-9-5-18(24)6-10-20/h3-10,21H,11-16,25H2,1-2H3,(H,26,31).
What are the key properties of 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide?
4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 599.50 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67412541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).