4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid

C15H20ClN3O5S — CID 122021772

IUPAC4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H20ClN3O5S/c16-12-3-5-13(6-4-12)25(23,24)19-10-8-18(9-11-19)15(22)17-7-1-2-14(20)21/h3-6H,1-2,7-11H2,(H,17,22)(H,20,21)
InChIKeySVTWEEJINJBNIP-UHFFFAOYSA-N
MW389.86 g/mol
LogP1.22
Rot. Bonds6

About 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid

4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122021772) has the molecular formula C15H20ClN3O5S and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
PubChem CID122021772
Molecular FormulaC15H20ClN3O5S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H20ClN3O5S/c16-12-3-5-13(6-4-12)25(23,24)19-10-8-18(9-11-19)15(22)17-7-1-2-14(20)21/h3-6H,1-2,7-11H2,(H,17,22)(H,20,21)
InChIKeySVTWEEJINJBNIP-UHFFFAOYSA-N
XLogP1.22
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 110811078
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
CID 119352613
4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021281
4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108882635
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021506
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
4-(4-chlorophenyl)sulfonyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55795812
4-(3,4-dichlorophenyl)sulfonyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 55802278
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
CID 52570185
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid (CID 122021772) is 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is SVTWEEJINJBNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S/c16-12-3-5-13(6-4-12)25(23,24)19-10-8-18(9-11-19)15(22)17-7-1-2-14(20)21/h3-6H,1-2,7-11H2,(H,17,22)(H,20,21).
What are the key properties of 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid?
4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 389.86 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).