(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide

C25H27N3O5S2 — CID 1106368

IUPAC(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O5S2/c1-20(21-11-5-2-6-12-21)26-25(29)24-19-27(34(30,31)22-13-7-3-8-14-22)17-18-28(24)35(32,33)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3,(H,26,29)/t20-,24-/m1/s1
InChIKeyOQVRADSRCREGMR-HYBUGGRVSA-N
MW513.64 g/mol
LogP2.63
Rot. Bonds7

About (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide

(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide (PubChem CID 1106368) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
PubChem CID1106368
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O5S2/c1-20(21-11-5-2-6-12-21)26-25(29)24-19-27(34(30,31)22-13-7-3-8-14-22)17-18-28(24)35(32,33)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3,(H,26,29)/t20-,24-/m1/s1
InChIKeyOQVRADSRCREGMR-HYBUGGRVSA-N
XLogP2.63
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
CID 126266915
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
CID 4994357

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide (CID 1106368) is (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide is C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
The InChIKey is OQVRADSRCREGMR-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-20(21-11-5-2-6-12-21)26-25(29)24-19-27(34(30,31)22-13-7-3-8-14-22)17-18-28(24)35(32,33)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3,(H,26,29)/t20-,24-/m1/s1.
What are the key properties of (2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 2.63, 7 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-[(1R)-1-phenylethyl]piperazine-2-carboxamide is sourced from PubChem (CID 1106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).