methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate

C13H16ClNO7S2 — CID 54122544

IUPACmethyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO7S2/c1-22-13(17)11(6-7-23(2,18)19)15-12(16)9-4-3-5-10(8-9)24(14,20)21/h3-5,8,11H,6-7H2,1-2H3,(H,15,16)
InChIKeyNOTJBIOWSZBKDC-UHFFFAOYSA-N
MW397.86 g/mol
LogP0.32
Rot. Bonds7

About methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate

methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 54122544) has the molecular formula C13H16ClNO7S2 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID54122544
Molecular FormulaC13H16ClNO7S2
Molecular Weight397.86 g/mol
Exact Mass397.01
IUPAC Namemethyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO7S2/c1-22-13(17)11(6-7-23(2,18)19)15-12(16)9-4-3-5-10(8-9)24(14,20)21/h3-5,8,11H,6-7H2,1-2H3,(H,15,16)
InChIKeyNOTJBIOWSZBKDC-UHFFFAOYSA-N
XLogP0.32
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 141299622
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methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
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methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
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2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
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methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
CID 70987923
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
methyl (2S)-2-[[3-[(3-chlorophenyl)sulfamoyl]benzoyl]amino]-3-hydroxypropanoate
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methyl (2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
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CID 91203599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate (CID 54122544) is methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate is COC(=O)C(CCS(C)(=O)=O)NC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is NOTJBIOWSZBKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO7S2/c1-22-13(17)11(6-7-23(2,18)19)15-12(16)9-4-3-5-10(8-9)24(14,20)21/h3-5,8,11H,6-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate?
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 397.86 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 54122544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).