[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C23H29N3O5S — CID 90230348

IUPAC[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCCS(=O)(=O)c1ccc(CN2CCN(C(=O)C(Cc3ccccc3)NC(=O)O)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-2-32(30,31)20-10-8-19(9-11-20)17-25-12-14-26(15-13-25)22(27)21(24-23(28)29)16-18-6-4-3-5-7-18/h3-11,21,24H,2,12-17H2,1H3,(H,28,29)
InChIKeyJLTJJPNOJZTXLT-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.00
Rot. Bonds8

About [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 90230348) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID90230348
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCCS(=O)(=O)c1ccc(CN2CCN(C(=O)C(Cc3ccccc3)NC(=O)O)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-2-32(30,31)20-10-8-19(9-11-20)17-25-12-14-26(15-13-25)22(27)21(24-23(28)29)16-18-6-4-3-5-7-18/h3-11,21,24H,2,12-17H2,1H3,(H,28,29)
InChIKeyJLTJJPNOJZTXLT-UHFFFAOYSA-N
XLogP2.00
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
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[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
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[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
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4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
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1-ethyl-3-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
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[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 174220120
N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 56572676
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N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 90230348) is [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CCS(=O)(=O)c1ccc(CN2CCN(C(=O)C(Cc3ccccc3)NC(=O)O)CC2)cc1.
What is the InChIKey of [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is JLTJJPNOJZTXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-2-32(30,31)20-10-8-19(9-11-20)17-25-12-14-26(15-13-25)22(27)21(24-23(28)29)16-18-6-4-3-5-7-18/h3-11,21,24H,2,12-17H2,1H3,(H,28,29).
What are the key properties of [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 459.57 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 90230348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).