4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide

C22H29N3O4S — CID 140552273

IUPAC4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide
SMILESNS(=O)(=O)CCCC(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H29N3O4S/c23-30(27,28)16-4-7-22(26)25-14-12-24(13-15-25)17-19-8-10-21(11-9-19)29-18-20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-18H2,(H2,23,27,28)
InChIKeyZMKIJUYSDDJHTK-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.98
Rot. Bonds9

About 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide

4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide (PubChem CID 140552273) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide
PubChem CID140552273
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide
SMILESNS(=O)(=O)CCCC(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H29N3O4S/c23-30(27,28)16-4-7-22(26)25-14-12-24(13-15-25)17-19-8-10-21(11-9-19)29-18-20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-18H2,(H2,23,27,28)
InChIKeyZMKIJUYSDDJHTK-UHFFFAOYSA-N
XLogP1.98
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 90717393
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide?
The IUPAC name of 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide (CID 140552273) is 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide.
What is the SMILES notation for 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide?
The canonical SMILES for 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide is NS(=O)(=O)CCCC(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide?
The InChIKey is ZMKIJUYSDDJHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c23-30(27,28)16-4-7-22(26)25-14-12-24(13-15-25)17-19-8-10-21(11-9-19)29-18-20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-18H2,(H2,23,27,28).
What are the key properties of 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide?
4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide has a molecular weight of 431.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 140552273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).