methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate

C18H12ClF2NO5S2 — CID 71612291

IUPACmethyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3F)c(Cl)s2)cc1O
InChIInChI=1S/C18H12ClF2NO5S2/c1-27-18(24)11-4-3-10(7-15(11)23)22-29(25,26)16-8-13(17(19)28-16)12-6-9(20)2-5-14(12)21/h2-8,22-23H,1H3
InChIKeyCMUPKCNCALTPOW-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.64
Rot. Bonds5

About methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate

methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate (PubChem CID 71612291) has the molecular formula C18H12ClF2NO5S2 and a molecular weight of 459.88 g/mol. Its IUPAC name is methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate
PubChem CID71612291
Molecular FormulaC18H12ClF2NO5S2
Molecular Weight459.88 g/mol
Exact Mass458.98
IUPAC Namemethyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3F)c(Cl)s2)cc1O
InChIInChI=1S/C18H12ClF2NO5S2/c1-27-18(24)11-4-3-10(7-15(11)23)22-29(25,26)16-8-13(17(19)28-16)12-6-9(20)2-5-14(12)21/h2-8,22-23H,1H3
InChIKeyCMUPKCNCALTPOW-UHFFFAOYSA-N
XLogP4.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate (CID 71612291) is methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate is COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3F)c(Cl)s2)cc1O.
What is the InChIKey of methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate?
The InChIKey is CMUPKCNCALTPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO5S2/c1-27-18(24)11-4-3-10(7-15(11)23)22-29(25,26)16-8-13(17(19)28-16)12-6-9(20)2-5-14(12)21/h2-8,22-23H,1H3.
What are the key properties of methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate?
methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate has a molecular weight of 459.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate is sourced from PubChem (CID 71612291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).