dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C27H27ClN2O8S — CID 94863021

IUPACdimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl
InChIInChI=1S/C27H27ClN2O8S/c1-4-38-24-11-10-21(16-22(24)28)39(34,35)30-23(12-17-8-6-5-7-9-17)25(31)29-20-14-18(26(32)36-2)13-19(15-20)27(33)37-3/h5-11,13-16,23,30H,4,12H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyZATAWCCSTQKSBV-HSZRJFAPSA-N
MW575.04 g/mol
LogP3.84
Rot. Bonds11

About dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 94863021) has the molecular formula C27H27ClN2O8S and a molecular weight of 575.04 g/mol. Its IUPAC name is dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID94863021
Molecular FormulaC27H27ClN2O8S
Molecular Weight575.04 g/mol
Exact Mass574.12
IUPAC Namedimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl
InChIInChI=1S/C27H27ClN2O8S/c1-4-38-24-11-10-21(16-22(24)28)39(34,35)30-23(12-17-8-6-5-7-9-17)25(31)29-20-14-18(26(32)36-2)13-19(15-20)27(33)37-3/h5-11,13-16,23,30H,4,12H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyZATAWCCSTQKSBV-HSZRJFAPSA-N
XLogP3.84
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.04
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94862927
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 94863226
dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94862963
N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891098
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94863245
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 30166297
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)-3-phenylpropanamide
CID 30166323
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 30166236
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 94863021) is dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl.
What is the InChIKey of dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZATAWCCSTQKSBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27ClN2O8S/c1-4-38-24-11-10-21(16-22(24)28)39(34,35)30-23(12-17-8-6-5-7-9-17)25(31)29-20-14-18(26(32)36-2)13-19(15-20)27(33)37-3/h5-11,13-16,23,30H,4,12H2,1-3H3,(H,29,31)/t23-/m1/s1.
What are the key properties of dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 575.04 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 94863021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).