methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate

C17H24N2O4S — CID 68717288

IUPACmethyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24N2O4S/c1-23-17(20)16(12-14-8-4-2-5-9-14)18-13-19-24(21,22)15-10-6-3-7-11-15/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3,(H,18,19)
InChIKeyQWVZFYOSGGNVSB-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.51
Rot. Bonds7

About methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate

methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate (PubChem CID 68717288) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
PubChem CID68717288
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24N2O4S/c1-23-17(20)16(12-14-8-4-2-5-9-14)18-13-19-24(21,22)15-10-6-3-7-11-15/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3,(H,18,19)
InChIKeyQWVZFYOSGGNVSB-UHFFFAOYSA-N
XLogP2.51
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-N'-(1-cyclohexylpropan-2-yl)methanimidamide;N-(cyanomethyl)formamide
CID 142973960
methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
CID 74227202
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
CID 13192838
N-(2-amino-1-cyclohexylethyl)benzenesulfonamide
CID 61122381
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
2,2-bis(benzenesulfonyl)ethylcyclooctane
CID 132937122
3-(benzenesulfonamido)-N-(cyclohexylmethyl)-2-hydroxybutanamide
CID 134349887
methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
CID 15305076
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
CID 151105326
2-(benzenesulfonamido)-2-cyclohexylacetic acid
CID 61015306

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate (CID 68717288) is methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate?
The InChIKey is QWVZFYOSGGNVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-23-17(20)16(12-14-8-4-2-5-9-14)18-13-19-24(21,22)15-10-6-3-7-11-15/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3,(H,18,19).
What are the key properties of methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate?
methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate has a molecular weight of 352.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate is sourced from PubChem (CID 68717288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).