[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate

C18H27N3O8S2 — CID 118661230

IUPAC[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NS(=O)(=O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O8S2/c1-21(2)17(22)14-9-10-16(29-30(3,24)25)15(11-14)19-31(26,27)20-18(23)28-12-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3,(H,20,23)/t14-,15+,16+/m0/s1
InChIKeyOQTCMHLMIFSJLO-ARFHVFGLSA-N
MW477.56 g/mol
LogP0.35
Rot. Bonds8

About [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate

[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate (PubChem CID 118661230) has the molecular formula C18H27N3O8S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate
PubChem CID118661230
Molecular FormulaC18H27N3O8S2
Molecular Weight477.56 g/mol
Exact Mass477.12
IUPAC Name[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NS(=O)(=O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O8S2/c1-21(2)17(22)14-9-10-16(29-30(3,24)25)15(11-14)19-31(26,27)20-18(23)28-12-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3,(H,20,23)/t14-,15+,16+/m0/s1
InChIKeyOQTCMHLMIFSJLO-ARFHVFGLSA-N
XLogP0.35
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4-methylcyclohexyl)sulfamoyl]carbamate
CID 86617683
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 68912837
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate
CID 174954381
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate (CID 118661230) is [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate is CN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NS(=O)(=O)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate?
The InChIKey is OQTCMHLMIFSJLO-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H27N3O8S2/c1-21(2)17(22)14-9-10-16(29-30(3,24)25)15(11-14)19-31(26,27)20-18(23)28-12-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3,(H,20,23)/t14-,15+,16+/m0/s1.
What are the key properties of [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate?
[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate has a molecular weight of 477.56 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate is sourced from PubChem (CID 118661230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).