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

C29H27N3O5S3 — CID 126266915

IUPAC(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27N3O5S3/c33-29(30-26-18-10-11-19-28(26)38-23-12-4-1-5-13-23)27-22-31(39(34,35)24-14-6-2-7-15-24)20-21-32(27)40(36,37)25-16-8-3-9-17-25/h1-19,27H,20-22H2,(H,30,33)/t27-/m0/s1
InChIKeyVQMBZCSJDZAQQD-MHZLTWQESA-N
MW593.75 g/mol
LogP4.54
Rot. Bonds8

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

(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide (PubChem CID 126266915) has the molecular formula C29H27N3O5S3 and a molecular weight of 593.75 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
PubChem CID126266915
Molecular FormulaC29H27N3O5S3
Molecular Weight593.75 g/mol
Exact Mass593.11
IUPAC Name(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27N3O5S3/c33-29(30-26-18-10-11-19-28(26)38-23-12-4-1-5-13-23)27-22-31(39(34,35)24-14-6-2-7-15-24)20-21-32(27)40(36,37)25-16-8-3-9-17-25/h1-19,27H,20-22H2,(H,30,33)/t27-/m0/s1
InChIKeyVQMBZCSJDZAQQD-MHZLTWQESA-N
XLogP4.54
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 1007052
(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
CID 126116554
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 23728036
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2685640
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide (CID 126266915) is (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide is O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide?
The InChIKey is VQMBZCSJDZAQQD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27N3O5S3/c33-29(30-26-18-10-11-19-28(26)38-23-12-4-1-5-13-23)27-22-31(39(34,35)24-14-6-2-7-15-24)20-21-32(27)40(36,37)25-16-8-3-9-17-25/h1-19,27H,20-22H2,(H,30,33)/t27-/m0/s1.
What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide?
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 4.54, 8 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-(2-phenylsulfanylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 126266915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).