propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate

C28H30ClN3O7S — CID 11692799

IUPACpropan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H30ClN3O7S/c1-20(2)39-27(34)18-32(24-13-7-11-22(29)15-24)40(36,37)25-14-8-12-23(16-25)30-26(33)17-31(3)28(35)38-19-21-9-5-4-6-10-21/h4-16,20H,17-19H2,1-3H3,(H,30,33)
InChIKeyGFXYKJYSUULFGY-UHFFFAOYSA-N
MW588.08 g/mol
LogP4.69
Rot. Bonds11

About propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate

propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate (PubChem CID 11692799) has the molecular formula C28H30ClN3O7S and a molecular weight of 588.08 g/mol. Its IUPAC name is propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
PubChem CID11692799
Molecular FormulaC28H30ClN3O7S
Molecular Weight588.08 g/mol
Exact Mass587.15
IUPAC Namepropan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H30ClN3O7S/c1-20(2)39-27(34)18-32(24-13-7-11-22(29)15-24)40(36,37)25-14-8-12-23(16-25)30-26(33)17-31(3)28(35)38-19-21-9-5-4-6-10-21/h4-16,20H,17-19H2,1-3H3,(H,30,33)
InChIKeyGFXYKJYSUULFGY-UHFFFAOYSA-N
XLogP4.69
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.08
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate (CID 11692799) is propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate is CC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
The InChIKey is GFXYKJYSUULFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O7S/c1-20(2)39-27(34)18-32(24-13-7-11-22(29)15-24)40(36,37)25-14-8-12-23(16-25)30-26(33)17-31(3)28(35)38-19-21-9-5-4-6-10-21/h4-16,20H,17-19H2,1-3H3,(H,30,33).
What are the key properties of propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate has a molecular weight of 588.08 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate is sourced from PubChem (CID 11692799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).