methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate

C9H16ClNO4S — CID 107858830

IUPACmethyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)CCl)CCCCC1
InChIInChI=1S/C9H16ClNO4S/c1-15-8(12)9(5-3-2-4-6-9)11-16(13,14)7-10/h11H,2-7H2,1H3
InChIKeyKWYDRYCYQYPBHG-UHFFFAOYSA-N
MW269.75 g/mol
LogP0.98
Rot. Bonds4

About methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate

methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate (PubChem CID 107858830) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate
PubChem CID107858830
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Namemethyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)CCl)CCCCC1
InChIInChI=1S/C9H16ClNO4S/c1-15-8(12)9(5-3-2-4-6-9)11-16(13,14)7-10/h11H,2-7H2,1H3
InChIKeyKWYDRYCYQYPBHG-UHFFFAOYSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate
CID 107858831
methyl 1-(ethylsulfamoylamino)cyclohexane-1-carboxylate
CID 14976116
methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
CID 35326429
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate
CID 23236638
methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 31854379
methyl 1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 22907072
methyl 1-[(4-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 43053414
1-[(2-methoxy-2-oxoethyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 61358172
methyl 1-(diethoxyphosphorylamino)cyclohexane-1-carboxylate
CID 110192724
1-(methylsulfonylmethylsulfonylamino)cyclopentane-1-carboxylic acid
CID 82839909
methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369

Frequently Asked Questions

What is the IUPAC name of methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate (CID 107858830) is methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NS(=O)(=O)CCl)CCCCC1.
What is the InChIKey of methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate?
The InChIKey is KWYDRYCYQYPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-15-8(12)9(5-3-2-4-6-9)11-16(13,14)7-10/h11H,2-7H2,1H3.
What are the key properties of methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate?
methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate has a molecular weight of 269.75 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 107858830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).