methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate

C14H18ClNO5S — CID 124849645

IUPACmethyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H18ClNO5S/c1-8-7-11(15)5-6-12(8)13(17)16-22(19,20)10(3)9(2)14(18)21-4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyPDUGPJCAQJKSHS-VHSXEESVSA-N
MW347.82 g/mol
LogP1.91
Rot. Bonds5

About methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate

methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate (PubChem CID 124849645) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate
PubChem CID124849645
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Namemethyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H18ClNO5S/c1-8-7-11(15)5-6-12(8)13(17)16-22(19,20)10(3)9(2)14(18)21-4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyPDUGPJCAQJKSHS-VHSXEESVSA-N
XLogP1.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 91660036
4-chloro-2-methyl-N-(2-phenylethenylsulfonyl)benzamide
CID 69433232
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
methyl (2R,3R)-2-methyl-3-[[(2R)-2-phenylpropanoyl]sulfamoyl]butanoate
CID 100752212
methyl 2-(4-chloro-N-(4-chloro-2-methylphenyl)-2-methylanilino)propanoate
CID 158906042
N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
CID 106184919
methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate
CID 174325786
N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide
CID 10020985
N-(4-bromopentyl)-4-chloro-2-methylbenzamide
CID 106131582
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
methyl 2-[4-[(4-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
CID 3428091

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate?
The IUPAC name of methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate (CID 124849645) is methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate.
What is the SMILES notation for methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate?
The canonical SMILES for methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate is COC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc(Cl)cc1C.
What is the InChIKey of methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate?
The InChIKey is PDUGPJCAQJKSHS-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-8-7-11(15)5-6-12(8)13(17)16-22(19,20)10(3)9(2)14(18)21-4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate?
methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate has a molecular weight of 347.82 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate is sourced from PubChem (CID 124849645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).