methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate

C18H17ClN2O7S2 — CID 42271987

IUPACmethyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
InChIInChI=1S/C18H17ClN2O7S2/c1-11-10-29(24,25)21(17(11)22)13-4-6-14(7-5-13)30(26,27)20-16-9-12(18(23)28-2)3-8-15(16)19/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1
InChIKeyJIPYNNDKXDYISW-LLVKDONJSA-N
MW472.93 g/mol
LogP2.24
Rot. Bonds5

About methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate

methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate (PubChem CID 42271987) has the molecular formula C18H17ClN2O7S2 and a molecular weight of 472.93 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate
PubChem CID42271987
Molecular FormulaC18H17ClN2O7S2
Molecular Weight472.93 g/mol
Exact Mass472.02
IUPAC Namemethyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1
InChIInChI=1S/C18H17ClN2O7S2/c1-11-10-29(24,25)21(17(11)22)13-4-6-14(7-5-13)30(26,27)20-16-9-12(18(23)28-2)3-8-15(16)19/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1
InChIKeyJIPYNNDKXDYISW-LLVKDONJSA-N
XLogP2.24
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate (CID 42271987) is methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate?
The InChIKey is JIPYNNDKXDYISW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClN2O7S2/c1-11-10-29(24,25)21(17(11)22)13-4-6-14(7-5-13)30(26,27)20-16-9-12(18(23)28-2)3-8-15(16)19/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate?
methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate has a molecular weight of 472.93 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 42271987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).