(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide

C27H31N3O5S2 — CID 124558467

IUPAC(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
SMILESCCCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O5S2/c1-2-3-10-22-15-17-23(18-16-22)28-27(31)26-21-29(36(32,33)24-11-6-4-7-12-24)19-20-30(26)37(34,35)25-13-8-5-9-14-25/h4-9,11-18,26H,2-3,10,19-21H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyDOFKBXPCUIXNGS-AREMUKBSSA-N
MW541.70 g/mol
LogP3.73
Rot. Bonds9

About (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide

(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide (PubChem CID 124558467) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
PubChem CID124558467
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
SMILESCCCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O5S2/c1-2-3-10-22-15-17-23(18-16-22)28-27(31)26-21-29(36(32,33)24-11-6-4-7-12-24)19-20-30(26)37(34,35)25-13-8-5-9-14-25/h4-9,11-18,26H,2-3,10,19-21H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyDOFKBXPCUIXNGS-AREMUKBSSA-N
XLogP3.73
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
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
N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide
CID 3783251
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(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-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
CID 94854321

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide (CID 124558467) is (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide is CCCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide?
The InChIKey is DOFKBXPCUIXNGS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-2-3-10-22-15-17-23(18-16-22)28-27(31)26-21-29(36(32,33)24-11-6-4-7-12-24)19-20-30(26)37(34,35)25-13-8-5-9-14-25/h4-9,11-18,26H,2-3,10,19-21H2,1H3,(H,28,31)/t26-/m1/s1.
What are the key properties of (2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide?
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 3.73, 9 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-(4-butylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 124558467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).