(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide

C25H27N3O5S2 — CID 6548678

IUPAC(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27N3O5S2/c29-25(26-17-16-21-10-4-1-5-11-21)24-20-27(34(30,31)22-12-6-2-7-13-22)18-19-28(24)35(32,33)23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H,26,29)/t24-/m0/s1
InChIKeyNCSSTGAWLJFYRJ-DEOSSOPVSA-N
MW513.64 g/mol
LogP2.11
Rot. Bonds8

About (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide

(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide (PubChem CID 6548678) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
PubChem CID6548678
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27N3O5S2/c29-25(26-17-16-21-10-4-1-5-11-21)24-20-27(34(30,31)22-12-6-2-7-13-22)18-19-28(24)35(32,33)23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H,26,29)/t24-/m0/s1
InChIKeyNCSSTGAWLJFYRJ-DEOSSOPVSA-N
XLogP2.11
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
CID 4994357
1,4-bis(benzenesulfonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 2864325
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(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
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
1-(benzenesulfonyl)-N-benzyl-4-(2,2-diphenylacetyl)piperazine-2-carboxamide
CID 68884920

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide (CID 6548678) is (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide?
The InChIKey is NCSSTGAWLJFYRJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c29-25(26-17-16-21-10-4-1-5-11-21)24-20-27(34(30,31)22-12-6-2-7-13-22)18-19-28(24)35(32,33)23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H,26,29)/t24-/m0/s1.
What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide?
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 6548678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).