1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid

C13H25NO4S — CID 115443536

IUPAC1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H25NO4S/c1-12(2,3)19(17,18)14-10-13(11(15)16)8-6-4-5-7-9-13/h14H,4-10H2,1-3H3,(H,15,16)
InChIKeyYDPSWKYAWKUJGN-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.13
Rot. Bonds4

About 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid

1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 115443536) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID115443536
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H25NO4S/c1-12(2,3)19(17,18)14-10-13(11(15)16)8-6-4-5-7-9-13/h14H,4-10H2,1-3H3,(H,15,16)
InChIKeyYDPSWKYAWKUJGN-UHFFFAOYSA-N
XLogP2.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,2-dimethylpropylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309116
1-[(methylsulfamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 114806899
1-[(ethylsulfamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114806880
N-[(1-aminocycloheptyl)methyl]-2-methylpropane-2-sulfonamide
CID 63689180
1-[(2,2-dimethylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435631
1-[(cyclohexylsulfonylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443542
1-[(piperidin-1-ylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309107
1-[[(2-methoxy-2-oxoethyl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 113309110
1-[(butylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433192
1-[(methylsulfonylmethylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 82843118
1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444450
1-[(2,2-dimethylpropylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246491

Frequently Asked Questions

What is the IUPAC name of 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid (CID 115443536) is 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid is CC(C)(C)S(=O)(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is YDPSWKYAWKUJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-12(2,3)19(17,18)14-10-13(11(15)16)8-6-4-5-7-9-13/h14H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 291.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).