N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide

C25H34N4O3S — CID 3229480

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H34N4O3S/c30-25(21-28-17-15-27(16-18-28)20-22-9-4-3-5-10-22)26-23-11-8-12-24(19-23)33(31,32)29-13-6-1-2-7-14-29/h3-5,8-12,19H,1-2,6-7,13-18,20-21H2,(H,26,30)
InChIKeyRIIUAXNHJHXRTN-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.01
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide (PubChem CID 3229480) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide
PubChem CID3229480
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H34N4O3S/c30-25(21-28-17-15-27(16-18-28)20-22-9-4-3-5-10-22)26-23-11-8-12-24(19-23)33(31,32)29-13-6-1-2-7-14-29/h3-5,8-12,19H,1-2,6-7,13-18,20-21H2,(H,26,30)
InChIKeyRIIUAXNHJHXRTN-UHFFFAOYSA-N
XLogP3.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide (CID 3229480) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide?
The InChIKey is RIIUAXNHJHXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c30-25(21-28-17-15-27(16-18-28)20-22-9-4-3-5-10-22)26-23-11-8-12-24(19-23)33(31,32)29-13-6-1-2-7-14-29/h3-5,8-12,19H,1-2,6-7,13-18,20-21H2,(H,26,30).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide has a molecular weight of 470.64 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-benzylpiperazin-1-yl)acetamide is sourced from PubChem (CID 3229480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).