(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide

C24H24ClN3O6S2 — CID 126189925

IUPAC(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H24ClN3O6S2/c1-34-23-13-12-18(16-21(23)25)26-24(29)22-17-27(35(30,31)19-8-4-2-5-9-19)14-15-28(22)36(32,33)20-10-6-3-7-11-20/h2-13,16,22H,14-15,17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyFJEQWTKSDWZGHL-QFIPXVFZSA-N
MW550.06 g/mol
LogP3.05
Rot. Bonds7

About (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide

(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide (PubChem CID 126189925) has the molecular formula C24H24ClN3O6S2 and a molecular weight of 550.06 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
PubChem CID126189925
Molecular FormulaC24H24ClN3O6S2
Molecular Weight550.06 g/mol
Exact Mass549.08
IUPAC Name(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H24ClN3O6S2/c1-34-23-13-12-18(16-21(23)25)26-24(29)22-17-27(35(30,31)19-8-4-2-5-9-19)14-15-28(22)36(32,33)20-10-6-3-7-11-20/h2-13,16,22H,14-15,17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyFJEQWTKSDWZGHL-QFIPXVFZSA-N
XLogP3.05
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 1072838
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(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
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide (CID 126189925) is (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide?
The InChIKey is FJEQWTKSDWZGHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24ClN3O6S2/c1-34-23-13-12-18(16-21(23)25)26-24(29)22-17-27(35(30,31)19-8-4-2-5-9-19)14-15-28(22)36(32,33)20-10-6-3-7-11-20/h2-13,16,22H,14-15,17H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide?
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide has a molecular weight of 550.06 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 126189925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).