methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate

C19H21NO4S — CID 153492288

IUPACmethyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)CC1CCC1
InChIInChI=1S/C19H21NO4S/c1-24-19(21)17-11-10-16(15-8-3-2-4-9-15)12-18(17)20-25(22,23)13-14-6-5-7-14/h2-4,8-12,14,20H,5-7,13H2,1H3
InChIKeyNIGKIWFRPMHJAZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate

methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate (PubChem CID 153492288) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate
PubChem CID153492288
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)CC1CCC1
InChIInChI=1S/C19H21NO4S/c1-24-19(21)17-11-10-16(15-8-3-2-4-9-15)12-18(17)20-25(22,23)13-14-6-5-7-14/h2-4,8-12,14,20H,5-7,13H2,1H3
InChIKeyNIGKIWFRPMHJAZ-UHFFFAOYSA-N
XLogP3.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexylmethylsulfonylamino)-4-fluorobenzoic acid
CID 61453916
methyl 2-(butoxymethylamino)-4-phenylbenzoate
CID 146601065
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280
methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
CID 91721090
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
CID 88558706
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate
CID 102219452
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
(2R)-2-(cyclobutylmethylsulfonylamino)-2-phenylacetic acid
CID 122069426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate?
The IUPAC name of methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate (CID 153492288) is methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate.
What is the SMILES notation for methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate?
The canonical SMILES for methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)CC1CCC1.
What is the InChIKey of methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate?
The InChIKey is NIGKIWFRPMHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-24-19(21)17-11-10-16(15-8-3-2-4-9-15)12-18(17)20-25(22,23)13-14-6-5-7-14/h2-4,8-12,14,20H,5-7,13H2,1H3.
What are the key properties of methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate?
methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate is sourced from PubChem (CID 153492288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).