methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate

C19H20ClN3O6S — CID 34159763

IUPACmethyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1Cl
InChIInChI=1S/C19H20ClN3O6S/c1-11(18(25)22-14-6-9-17(20)16(10-14)19(26)29-3)23-30(27,28)15-7-4-13(5-8-15)21-12(2)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyRJMPYMHONQAJIZ-NSHDSACASA-N
MW453.90 g/mol
LogP2.39
Rot. Bonds7

About methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate

methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate (PubChem CID 34159763) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate
PubChem CID34159763
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Namemethyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1Cl
InChIInChI=1S/C19H20ClN3O6S/c1-11(18(25)22-14-6-9-17(20)16(10-14)19(26)29-3)23-30(27,28)15-7-4-13(5-8-15)21-12(2)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyRJMPYMHONQAJIZ-NSHDSACASA-N
XLogP2.39
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 55942705
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 24537324
methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 134003465
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 24536242
N-[4-[1-(3,4-dichlorophenyl)ethylsulfamoyl]phenyl]acetamide
CID 42999054
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068813
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 1263361

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate (CID 34159763) is methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1Cl.
What is the InChIKey of methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate?
The InChIKey is RJMPYMHONQAJIZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-11(18(25)22-14-6-9-17(20)16(10-14)19(26)29-3)23-30(27,28)15-7-4-13(5-8-15)21-12(2)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)/t11-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate?
methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate has a molecular weight of 453.90 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 34159763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).