N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide

C28H38N4O4S — CID 15981945

IUPACN-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide
SMILESCS(=O)(=O)c1ccc(CC(=O)NN2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H38N4O4S/c1-37(35,36)26-14-12-23(13-15-26)22-27(33)29-31-19-16-30(17-20-31)18-21-32(25-10-6-3-7-11-25)28(34)24-8-4-2-5-9-24/h3,6-7,10-15,24H,2,4-5,8-9,16-22H2,1H3,(H,29,33)
InChIKeyGBAKVJMTLKXQPD-UHFFFAOYSA-N
MW526.70 g/mol
LogP2.89
Rot. Bonds9

About N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide

N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide (PubChem CID 15981945) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide
PubChem CID15981945
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC NameN-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide
SMILESCS(=O)(=O)c1ccc(CC(=O)NN2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H38N4O4S/c1-37(35,36)26-14-12-23(13-15-26)22-27(33)29-31-19-16-30(17-20-31)18-21-32(25-10-6-3-7-11-25)28(34)24-8-4-2-5-9-24/h3,6-7,10-15,24H,2,4-5,8-9,16-22H2,1H3,(H,29,33)
InChIKeyGBAKVJMTLKXQPD-UHFFFAOYSA-N
XLogP2.89
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide?
The IUPAC name of N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide (CID 15981945) is N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide is CS(=O)(=O)c1ccc(CC(=O)NN2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide?
The InChIKey is GBAKVJMTLKXQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-37(35,36)26-14-12-23(13-15-26)22-27(33)29-31-19-16-30(17-20-31)18-21-32(25-10-6-3-7-11-25)28(34)24-8-4-2-5-9-24/h3,6-7,10-15,24H,2,4-5,8-9,16-22H2,1H3,(H,29,33).
What are the key properties of N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide?
N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide has a molecular weight of 526.70 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperazin-1-yl]ethyl]-N-phenylcyclohexanecarboxamide is sourced from PubChem (CID 15981945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).