[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea

C13H13BrN4O4S — CID 99972908

IUPAC[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C13H13BrN4O4S/c14-9-1-5-12(6-2-9)23(20,21)17-8-11-4-3-10(22-11)7-16-18-13(15)19/h1-7,17H,8H2,(H3,15,18,19)/b16-7-
InChIKeyXVOAAUGFVHRZNC-APSNUPSMSA-N
MW401.24 g/mol
LogP1.52
Rot. Bonds6

About [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea

[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea (PubChem CID 99972908) has the molecular formula C13H13BrN4O4S and a molecular weight of 401.24 g/mol. Its IUPAC name is [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea
PubChem CID99972908
Molecular FormulaC13H13BrN4O4S
Molecular Weight401.24 g/mol
Exact Mass399.98
IUPAC Name[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C13H13BrN4O4S/c14-9-1-5-12(6-2-9)23(20,21)17-8-11-4-3-10(22-11)7-16-18-13(15)19/h1-7,17H,8H2,(H3,15,18,19)/b16-7-
InChIKeyXVOAAUGFVHRZNC-APSNUPSMSA-N
XLogP1.52
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea?
The IUPAC name of [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea (CID 99972908) is [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea?
The canonical SMILES for [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea is NC(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1.
What is the InChIKey of [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea?
The InChIKey is XVOAAUGFVHRZNC-APSNUPSMSA-N. The full InChI is InChI=1S/C13H13BrN4O4S/c14-9-1-5-12(6-2-9)23(20,21)17-8-11-4-3-10(22-11)7-16-18-13(15)19/h1-7,17H,8H2,(H3,15,18,19)/b16-7-.
What are the key properties of [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea?
[(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea has a molecular weight of 401.24 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]urea is sourced from PubChem (CID 99972908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).