1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea

C23H32N6O3S — CID 46851984

IUPAC1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1)N1CCN(CCCC)CC1
InChIInChI=1S/C23H32N6O3S/c1-3-4-12-28-13-15-29(16-14-28)22(24)18-6-5-7-20(17-18)27-23(30)26-19-8-10-21(11-9-19)33(31,32)25-2/h5-11,17,24-25H,3-4,12-16H2,1-2H3,(H2,26,27,30)/b24-22-
InChIKeyASUYGKGBWUKVQE-GYHWCHFESA-N
MW472.62 g/mol
LogP2.98
Rot. Bonds8

About 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea

1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea (PubChem CID 46851984) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
PubChem CID46851984
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1)N1CCN(CCCC)CC1
InChIInChI=1S/C23H32N6O3S/c1-3-4-12-28-13-15-29(16-14-28)22(24)18-6-5-7-20(17-18)27-23(30)26-19-8-10-21(11-9-19)33(31,32)25-2/h5-11,17,24-25H,3-4,12-16H2,1-2H3,(H2,26,27,30)/b24-22-
InChIKeyASUYGKGBWUKVQE-GYHWCHFESA-N
XLogP2.98
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea 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

1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-(2-propyl-4-sulfamoylphenyl)urea
CID 142788696
1-(3-acetylphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 2954248
1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 46851822
(4-butylpiperazin-1-yl)-(4-methylphenyl)methanimine
CID 91316469
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
3-bromo-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 9219664
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
CID 66547839
1-(3-acetylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]urea
CID 1295236
1-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 971008
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
N-[4-[(3-acetylphenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 2985508

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
The IUPAC name of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea (CID 46851984) is 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea is [H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC)cc2)c1)N1CCN(CCCC)CC1.
What is the InChIKey of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
The InChIKey is ASUYGKGBWUKVQE-GYHWCHFESA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-3-4-12-28-13-15-29(16-14-28)22(24)18-6-5-7-20(17-18)27-23(30)26-19-8-10-21(11-9-19)33(31,32)25-2/h5-11,17,24-25H,3-4,12-16H2,1-2H3,(H2,26,27,30)/b24-22-.
What are the key properties of 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea?
1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea has a molecular weight of 472.62 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butylpiperazine-1-carboximidoyl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea is sourced from PubChem (CID 46851984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).