methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate

C25H24ClN3O7S2 — CID 2954069

IUPACmethyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C25H24ClN3O7S2/c1-36-25(31)21-16-18(12-13-22(21)26)27-24(30)23-17-28(37(32,33)19-8-4-2-5-9-19)14-15-29(23)38(34,35)20-10-6-3-7-11-20/h2-13,16,23H,14-15,17H2,1H3,(H,27,30)
InChIKeyABRUPDFOTMUCGC-UHFFFAOYSA-N
MW578.07 g/mol
LogP2.83
Rot. Bonds7

About methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate

methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate (PubChem CID 2954069) has the molecular formula C25H24ClN3O7S2 and a molecular weight of 578.07 g/mol. Its IUPAC name is methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
PubChem CID2954069
Molecular FormulaC25H24ClN3O7S2
Molecular Weight578.07 g/mol
Exact Mass577.07
IUPAC Namemethyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C25H24ClN3O7S2/c1-36-25(31)21-16-18(12-13-22(21)26)27-24(30)23-17-28(37(32,33)19-8-4-2-5-9-19)14-15-29(23)38(34,35)20-10-6-3-7-11-20/h2-13,16,23H,14-15,17H2,1H3,(H,27,30)
InChIKeyABRUPDFOTMUCGC-UHFFFAOYSA-N
XLogP2.83
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.07
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
(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
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(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-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
CID 94854321
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 38238190

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate (CID 2954069) is methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate?
The InChIKey is ABRUPDFOTMUCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O7S2/c1-36-25(31)21-16-18(12-13-22(21)26)27-24(30)23-17-28(37(32,33)19-8-4-2-5-9-19)14-15-29(23)38(34,35)20-10-6-3-7-11-20/h2-13,16,23H,14-15,17H2,1H3,(H,27,30).
What are the key properties of methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate?
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate has a molecular weight of 578.07 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 2954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).