methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate

C30H43NO4S — CID 20699904

IUPACmethyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCCCCS(=O)(=O)N(CCCCC1CCCCC1)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C30H43NO4S/c1-4-5-21-36(33,34)31(20-12-11-16-25-14-7-6-8-15-25)23-26-18-19-28(30(32)35-3)29(22-26)27-17-10-9-13-24(27)2/h9-10,13,17-19,22,25H,4-8,11-12,14-16,20-21,23H2,1-3H3
InChIKeySTYQKNLXMDBNGY-UHFFFAOYSA-N
MW513.74 g/mol
LogP7.13
Rot. Bonds13

About methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 20699904) has the molecular formula C30H43NO4S and a molecular weight of 513.74 g/mol. Its IUPAC name is methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID20699904
Molecular FormulaC30H43NO4S
Molecular Weight513.74 g/mol
Exact Mass513.29
IUPAC Namemethyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCCCCS(=O)(=O)N(CCCCC1CCCCC1)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C30H43NO4S/c1-4-5-21-36(33,34)31(20-12-11-16-25-14-7-6-8-15-25)23-26-18-19-28(30(32)35-3)29(22-26)27-17-10-9-13-24(27)2/h9-10,13,17-19,22,25H,4-8,11-12,14-16,20-21,23H2,1-3H3
InChIKeySTYQKNLXMDBNGY-UHFFFAOYSA-N
XLogP7.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid
CID 163924083
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid
CID 18361196
CID 172865368
CID 172865368
methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate
CID 20699859
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
CID 20699864

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate (CID 20699904) is methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate is CCCCS(=O)(=O)N(CCCCC1CCCCC1)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is STYQKNLXMDBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4S/c1-4-5-21-36(33,34)31(20-12-11-16-25-14-7-6-8-15-25)23-26-18-19-28(30(32)35-3)29(22-26)27-17-10-9-13-24(27)2/h9-10,13,17-19,22,25H,4-8,11-12,14-16,20-21,23H2,1-3H3.
What are the key properties of methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 513.74 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).