1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide

C24H24ClN3O5S2 — CID 23728036

IUPAC1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24ClN3O5S2/c1-18-12-13-19(25)16-22(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)
InChIKeyJCWIKOXCSQKIAE-UHFFFAOYSA-N
MW534.06 g/mol
LogP3.35
Rot. Bonds6

About 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide

1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide (PubChem CID 23728036) has the molecular formula C24H24ClN3O5S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
PubChem CID23728036
Molecular FormulaC24H24ClN3O5S2
Molecular Weight534.06 g/mol
Exact Mass533.08
IUPAC Name1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24ClN3O5S2/c1-18-12-13-19(25)16-22(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)
InChIKeyJCWIKOXCSQKIAE-UHFFFAOYSA-N
XLogP3.35
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1,4-bis(benzenesulfonyl)-N-(4-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 1007052
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
CID 126116554
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
CID 126266915
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide (CID 23728036) is 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide?
The InChIKey is JCWIKOXCSQKIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S2/c1-18-12-13-19(25)16-22(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).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 23728036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).