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

C23H22FN3O5S2 — CID 41299837

IUPAC(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccccc1F)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22FN3O5S2/c24-20-13-7-8-14-21(20)25-23(28)22-17-26(33(29,30)18-9-3-1-4-10-18)15-16-27(22)34(31,32)19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,25,28)/t22-/m0/s1
InChIKeyQUUYNIOUHYNIJU-QFIPXVFZSA-N
MW503.58 g/mol
LogP2.53
Rot. Bonds6

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

(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide (PubChem CID 41299837) has the molecular formula C23H22FN3O5S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
PubChem CID41299837
Molecular FormulaC23H22FN3O5S2
Molecular Weight503.58 g/mol
Exact Mass503.10
IUPAC Name(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccccc1F)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22FN3O5S2/c24-20-13-7-8-14-21(20)25-23(28)22-17-26(33(29,30)18-9-3-1-4-10-18)15-16-27(22)34(31,32)19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,25,28)/t22-/m0/s1
InChIKeyQUUYNIOUHYNIJU-QFIPXVFZSA-N
XLogP2.53
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(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
(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
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 23728036
(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
CID 126116554
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide (CID 41299837) is (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide is O=C(Nc1ccccc1F)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide?
The InChIKey is QUUYNIOUHYNIJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22FN3O5S2/c24-20-13-7-8-14-21(20)25-23(28)22-17-26(33(29,30)18-9-3-1-4-10-18)15-16-27(22)34(31,32)19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide?
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 2.53, 6 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-fluorophenyl)piperazine-2-carboxamide is sourced from PubChem (CID 41299837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).