methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate

C25H22FN5O6S — CID 66826748

IUPACmethyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
SMILESCOC(=O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FN5O6S/c1-37-24(33)22(14-15-31-23(32)20-4-2-3-5-21(20)29-30-31)38(35,36)19-12-10-18(11-13-19)28-25(34)27-17-8-6-16(26)7-9-17/h2-13,22H,14-15H2,1H3,(H2,27,28,34)
InChIKeyGIFLJYRQCDXJTL-UHFFFAOYSA-N
MW539.55 g/mol
LogP2.98
Rot. Bonds8

About methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate

methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate (PubChem CID 66826748) has the molecular formula C25H22FN5O6S and a molecular weight of 539.55 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
PubChem CID66826748
Molecular FormulaC25H22FN5O6S
Molecular Weight539.55 g/mol
Exact Mass539.13
IUPAC Namemethyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
SMILESCOC(=O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FN5O6S/c1-37-24(33)22(14-15-31-23(32)20-4-2-3-5-21(20)29-30-31)38(35,36)19-12-10-18(11-13-19)28-25(34)27-17-8-6-16(26)7-9-17/h2-13,22H,14-15H2,1H3,(H2,27,28,34)
InChIKeyGIFLJYRQCDXJTL-UHFFFAOYSA-N
XLogP2.98
TPSA149.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The IUPAC name of methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate (CID 66826748) is methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate.
What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate is COC(=O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The InChIKey is GIFLJYRQCDXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O6S/c1-37-24(33)22(14-15-31-23(32)20-4-2-3-5-21(20)29-30-31)38(35,36)19-12-10-18(11-13-19)28-25(34)27-17-8-6-16(26)7-9-17/h2-13,22H,14-15H2,1H3,(H2,27,28,34).
What are the key properties of methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate has a molecular weight of 539.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate is sourced from PubChem (CID 66826748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).