[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate

C15H29N3O8S2 — CID 118661232

IUPAC[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29N3O8S2/c1-15(2,3)25-14(20)17-28(23,24)16-11-9-10(13(19)18(4)5)7-8-12(11)26-27(6,21)22/h10-12,16H,7-9H2,1-6H3,(H,17,20)/t10-,11-,12+/m0/s1
InChIKeyMSXBNKGCQBFGTC-SDDRHHMPSA-N
MW443.54 g/mol
LogP-0.05
Rot. Bonds6

About [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate

[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate (PubChem CID 118661232) has the molecular formula C15H29N3O8S2 and a molecular weight of 443.54 g/mol. Its IUPAC name is [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate
PubChem CID118661232
Molecular FormulaC15H29N3O8S2
Molecular Weight443.54 g/mol
Exact Mass443.14
IUPAC Name[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29N3O8S2/c1-15(2,3)25-14(20)17-28(23,24)16-11-9-10(13(19)18(4)5)7-8-12(11)26-27(6,21)22/h10-12,16H,7-9H2,1-6H3,(H,17,20)/t10-,11-,12+/m0/s1
InChIKeyMSXBNKGCQBFGTC-SDDRHHMPSA-N
XLogP-0.05
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 5-0.05
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

[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 58084194
bis(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid
CID 160533208
tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate
CID 159014696
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 46913549
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941
tert-butyl N-[(1S,2R,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124705769
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-methylcyclohexyl]carbamate
CID 66792219
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-hydrazinylcyclohexyl]carbamate
CID 118033759
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 87670836
tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 68980574
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate (CID 118661232) is [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate is CN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate?
The InChIKey is MSXBNKGCQBFGTC-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H29N3O8S2/c1-15(2,3)25-14(20)17-28(23,24)16-11-9-10(13(19)18(4)5)7-8-12(11)26-27(6,21)22/h10-12,16H,7-9H2,1-6H3,(H,17,20)/t10-,11-,12+/m0/s1.
What are the key properties of [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate?
[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate has a molecular weight of 443.54 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 118661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).