1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea

C15H12BrClN4O5S — CID 167781082

IUPAC1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(NS(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)c1
InChIInChI=1S/C15H12BrClN4O5S/c1-18-14(22)19-7-3-2-4-8(5-7)21-27(24,25)13-9(16)6-10-12(11(13)17)26-15(23)20-10/h2-6,21H,1H3,(H,20,23)(H2,18,19,22)
InChIKeyFDCPFFHOZSVTJA-UHFFFAOYSA-N
MW475.71 g/mol
LogP3.09
Rot. Bonds4

About 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea

1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea (PubChem CID 167781082) has the molecular formula C15H12BrClN4O5S and a molecular weight of 475.71 g/mol. Its IUPAC name is 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea
PubChem CID167781082
Molecular FormulaC15H12BrClN4O5S
Molecular Weight475.71 g/mol
Exact Mass473.94
IUPAC Name1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(NS(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)c1
InChIInChI=1S/C15H12BrClN4O5S/c1-18-14(22)19-7-3-2-4-8(5-7)21-27(24,25)13-9(16)6-10-12(11(13)17)26-15(23)20-10/h2-6,21H,1H3,(H,20,23)(H2,18,19,22)
InChIKeyFDCPFFHOZSVTJA-UHFFFAOYSA-N
XLogP3.09
TPSA133.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea?
The IUPAC name of 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea (CID 167781082) is 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea?
The canonical SMILES for 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea is CNC(=O)Nc1cccc(NS(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)c1.
What is the InChIKey of 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea?
The InChIKey is FDCPFFHOZSVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4O5S/c1-18-14(22)19-7-3-2-4-8(5-7)21-27(24,25)13-9(16)6-10-12(11(13)17)26-15(23)20-10/h2-6,21H,1H3,(H,20,23)(H2,18,19,22).
What are the key properties of 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea?
1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea has a molecular weight of 475.71 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea is sourced from PubChem (CID 167781082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).