N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide

C20H19BrN2O4S — CID 123471128

IUPACN-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide
SMILESCc1cc2oc(=O)n(C(C)c3ccccc3C#CCNS(C)(=O)=O)c2cc1Br
InChIInChI=1S/C20H19BrN2O4S/c1-13-11-19-18(12-17(13)21)23(20(24)27-19)14(2)16-9-5-4-7-15(16)8-6-10-22-28(3,25)26/h4-5,7,9,11-12,14,22H,10H2,1-3H3
InChIKeyVRCDWXHJDKYYFJ-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.18
Rot. Bonds4

About N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide

N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide (PubChem CID 123471128) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide
PubChem CID123471128
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC NameN-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide
SMILESCc1cc2oc(=O)n(C(C)c3ccccc3C#CCNS(C)(=O)=O)c2cc1Br
InChIInChI=1S/C20H19BrN2O4S/c1-13-11-19-18(12-17(13)21)23(20(24)27-19)14(2)16-9-5-4-7-15(16)8-6-10-22-28(3,25)26/h4-5,7,9,11-12,14,22H,10H2,1-3H3
InChIKeyVRCDWXHJDKYYFJ-UHFFFAOYSA-N
XLogP3.18
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide (CID 123471128) is N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide is Cc1cc2oc(=O)n(C(C)c3ccccc3C#CCNS(C)(=O)=O)c2cc1Br.
What is the InChIKey of N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide?
The InChIKey is VRCDWXHJDKYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-13-11-19-18(12-17(13)21)23(20(24)27-19)14(2)16-9-5-4-7-15(16)8-6-10-22-28(3,25)26/h4-5,7,9,11-12,14,22H,10H2,1-3H3.
What are the key properties of N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide?
N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide has a molecular weight of 463.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-(5-bromo-6-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]prop-2-ynyl]methanesulfonamide is sourced from PubChem (CID 123471128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).