2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid

C23H39N5O4S — CID 139796062

IUPAC2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESCCCCNS(=O)(=O)C(C(=O)O)C1CCC(N2CCN(CCNc3ccncc3)CC2)CC1
InChIInChI=1S/C23H39N5O4S/c1-2-3-10-26-33(31,32)22(23(29)30)19-4-6-21(7-5-19)28-17-15-27(16-18-28)14-13-25-20-8-11-24-12-9-20/h8-9,11-12,19,21-22,26H,2-7,10,13-18H2,1H3,(H,24,25)(H,29,30)
InChIKeyHSDAMWIHUWWQAC-UHFFFAOYSA-N
MW481.66 g/mol
LogP1.84
Rot. Bonds12

About 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid

2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid (PubChem CID 139796062) has the molecular formula C23H39N5O4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
PubChem CID139796062
Molecular FormulaC23H39N5O4S
Molecular Weight481.66 g/mol
Exact Mass481.27
IUPAC Name2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESCCCCNS(=O)(=O)C(C(=O)O)C1CCC(N2CCN(CCNc3ccncc3)CC2)CC1
InChIInChI=1S/C23H39N5O4S/c1-2-3-10-26-33(31,32)22(23(29)30)19-4-6-21(7-5-19)28-17-15-27(16-18-28)14-13-25-20-8-11-24-12-9-20/h8-9,11-12,19,21-22,26H,2-7,10,13-18H2,1H3,(H,24,25)(H,29,30)
InChIKeyHSDAMWIHUWWQAC-UHFFFAOYSA-N
XLogP1.84
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 19068112
2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
CID 70189907
2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperidin-1-yl]cyclohexyl]acetic acid
CID 19068105
(4-cyclopropylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62178193
N-(1-propylpiperidin-4-yl)-4-(pyridin-4-ylsulfamoyl)benzamide
CID 55628674
N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 17249951
2-[1-hydroxy-4-[4-[2-(pyridin-4-ylamino)ethyl]piperidin-1-yl]cyclohexyl]acetic acid
CID 70340119
N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-2-methylaniline
CID 62558638
2-methyl-4-(pyridin-4-ylamino)butanoic acid
CID 80539478
N-(6-piperidin-1-ylhexyl)pyridin-4-amine;dihydrochloride
CID 11151770
4-chloro-N-[2-(4-propan-2-ylpiperidin-1-yl)ethyl]aniline
CID 103503461
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid (CID 139796062) is 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid is CCCCNS(=O)(=O)C(C(=O)O)C1CCC(N2CCN(CCNc3ccncc3)CC2)CC1.
What is the InChIKey of 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
The InChIKey is HSDAMWIHUWWQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4S/c1-2-3-10-26-33(31,32)22(23(29)30)19-4-6-21(7-5-19)28-17-15-27(16-18-28)14-13-25-20-8-11-24-12-9-20/h8-9,11-12,19,21-22,26H,2-7,10,13-18H2,1H3,(H,24,25)(H,29,30).
What are the key properties of 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid has a molecular weight of 481.66 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 139796062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).