(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide

C24H24IN3O5S2 — CID 126116554

IUPAC(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24IN3O5S2/c1-18-16-19(25)12-13-22(18)26-24(29)23-17-27(34(30,31)20-8-4-2-5-9-20)14-15-28(23)35(32,33)21-10-6-3-7-11-21/h2-13,16,23H,14-15,17H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyUPVZIHFLLIEACB-HSZRJFAPSA-N
MW625.51 g/mol
LogP3.30
Rot. Bonds6

About (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide

(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide (PubChem CID 126116554) has the molecular formula C24H24IN3O5S2 and a molecular weight of 625.51 g/mol. Its IUPAC name is (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
PubChem CID126116554
Molecular FormulaC24H24IN3O5S2
Molecular Weight625.51 g/mol
Exact Mass625.02
IUPAC Name(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24IN3O5S2/c1-18-16-19(25)12-13-22(18)26-24(29)23-17-27(34(30,31)20-8-4-2-5-9-20)14-15-28(23)35(32,33)21-10-6-3-7-11-21/h2-13,16,23H,14-15,17H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyUPVZIHFLLIEACB-HSZRJFAPSA-N
XLogP3.30
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,4-bis(benzenesulfonyl)-N-(4-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 1007052
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 23728036
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759
4-(4-iodophenyl)sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
CID 162661004
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
CID 126266915
(2R)-1-(benzenesulfonyl)-N-(2,4-dimethylphenyl)piperidine-2-carboxamide
CID 8714416
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide (CID 126116554) is (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide is Cc1cc(I)ccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide?
The InChIKey is UPVZIHFLLIEACB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24IN3O5S2/c1-18-16-19(25)12-13-22(18)26-24(29)23-17-27(34(30,31)20-8-4-2-5-9-20)14-15-28(23)35(32,33)21-10-6-3-7-11-21/h2-13,16,23H,14-15,17H2,1H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide?
(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide has a molecular weight of 625.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 126116554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).