1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea

C18H21N3O5S — CID 2955578

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea
SMILESCCCCc1ccc(S(=O)(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21N3O5S/c1-2-3-4-13-5-8-15(9-6-13)27(23,24)21-20-18(22)19-14-7-10-16-17(11-14)26-12-25-16/h5-11,21H,2-4,12H2,1H3,(H2,19,20,22)
InChIKeyNSYUQYPSDOSZRV-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.77
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea

1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea (PubChem CID 2955578) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea
PubChem CID2955578
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea
SMILESCCCCc1ccc(S(=O)(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21N3O5S/c1-2-3-4-13-5-8-15(9-6-13)27(23,24)21-20-18(22)19-14-7-10-16-17(11-14)26-12-25-16/h5-11,21H,2-4,12H2,1H3,(H2,19,20,22)
InChIKeyNSYUQYPSDOSZRV-UHFFFAOYSA-N
XLogP2.77
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]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

N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-(1,3-benzodioxol-5-yl)-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 2200896
N-(1,3-benzodioxol-5-yl)-3-[(4-ethylphenyl)sulfonylamino]propanamide
CID 110370654
3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
CID 7516354
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea (CID 2955578) is 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea is CCCCc1ccc(S(=O)(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea?
The InChIKey is NSYUQYPSDOSZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-3-4-13-5-8-15(9-6-13)27(23,24)21-20-18(22)19-14-7-10-16-17(11-14)26-12-25-16/h5-11,21H,2-4,12H2,1H3,(H2,19,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea?
1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea has a molecular weight of 391.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea is sourced from PubChem (CID 2955578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).