methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate

C16H22ClNO5S — CID 99802892

IUPACmethyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CC2CCC2)[C@H](C)CO)c(Cl)c1
InChIInChI=1S/C16H22ClNO5S/c1-11(10-19)18(9-12-4-3-5-12)24(21,22)15-7-6-13(8-14(15)17)16(20)23-2/h6-8,11-12,19H,3-5,9-10H2,1-2H3/t11-/m1/s1
InChIKeyZCYNCWFXPRWSLN-LLVKDONJSA-N
MW375.87 g/mol
LogP2.30
Rot. Bonds7

About methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate

methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate (PubChem CID 99802892) has the molecular formula C16H22ClNO5S and a molecular weight of 375.87 g/mol. Its IUPAC name is methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
PubChem CID99802892
Molecular FormulaC16H22ClNO5S
Molecular Weight375.87 g/mol
Exact Mass375.09
IUPAC Namemethyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CC2CCC2)[C@H](C)CO)c(Cl)c1
InChIInChI=1S/C16H22ClNO5S/c1-11(10-19)18(9-12-4-3-5-12)24(21,22)15-7-6-13(8-14(15)17)16(20)23-2/h6-8,11-12,19H,3-5,9-10H2,1-2H3/t11-/m1/s1
InChIKeyZCYNCWFXPRWSLN-LLVKDONJSA-N
XLogP2.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
CID 119993955
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107276
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
CID 94812176
methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate
CID 35299124
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate (CID 99802892) is methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(CC2CCC2)[C@H](C)CO)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
The InChIKey is ZCYNCWFXPRWSLN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClNO5S/c1-11(10-19)18(9-12-4-3-5-12)24(21,22)15-7-6-13(8-14(15)17)16(20)23-2/h6-8,11-12,19H,3-5,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate?
methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate has a molecular weight of 375.87 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 99802892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).