1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea

C16H15N5O3S2 — CID 46534987

IUPAC1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
SMILESO=C(Nc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)NC1CC1
InChIInChI=1S/C16H15N5O3S2/c22-16(17-10-4-5-10)18-11-6-8-12(9-7-11)21-26(23,24)14-3-1-2-13-15(14)20-25-19-13/h1-3,6-10,21H,4-5H2,(H2,17,18,22)
InChIKeyXKAJZVROADINFP-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea (PubChem CID 46534987) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
PubChem CID46534987
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
SMILESO=C(Nc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)NC1CC1
InChIInChI=1S/C16H15N5O3S2/c22-16(17-10-4-5-10)18-11-6-8-12(9-7-11)21-26(23,24)14-3-1-2-13-15(14)20-25-19-13/h1-3,6-10,21H,4-5H2,(H2,17,18,22)
InChIKeyXKAJZVROADINFP-UHFFFAOYSA-N
XLogP2.78
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclohexylacetamide
CID 3240464
1-cyclopropyl-3-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 46534979
1-cyclopropyl-3-[4-[(2,4-difluorophenyl)sulfonylamino]phenyl]urea
CID 134025769
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
N-[5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-1,3-benzothiazol-2-yl]acetamide
CID 20971892
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(4-chlorophenyl)cyclohexane-1-carboxamide
CID 20862326
1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl]-3-cyclopropylurea
CID 134040540
1-cyclopropyl-3-[4-[(4-fluoro-2-methylphenyl)sulfonylamino]phenyl]urea
CID 134017661
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea (CID 46534987) is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea is O=C(Nc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)NC1CC1.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea?
The InChIKey is XKAJZVROADINFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c22-16(17-10-4-5-10)18-11-6-8-12(9-7-11)21-26(23,24)14-3-1-2-13-15(14)20-25-19-13/h1-3,6-10,21H,4-5H2,(H2,17,18,22).
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea?
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea has a molecular weight of 389.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea is sourced from PubChem (CID 46534987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).