3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid

C12H24N2O4S — CID 169177435

IUPAC3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)NCCS(=O)(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H24N2O4S/c1-9(2)13-6-7-19(17,18)14-11-5-3-4-10(8-11)12(15)16/h9-11,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyRNMHAYYTGVTWQK-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.55
Rot. Bonds7

About 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid

3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 169177435) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID169177435
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)NCCS(=O)(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H24N2O4S/c1-9(2)13-6-7-19(17,18)14-11-5-3-4-10(8-11)12(15)16/h9-11,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyRNMHAYYTGVTWQK-UHFFFAOYSA-N
XLogP0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carboxylic acid
CID 83068544
2-Cyclohexyl-2-(ethylsulfonylamino)acetic acid
CID 21255716
3-(3-Methylbutylsulfonylamino)cyclohexane-1-carboxylic acid
CID 55261299
(2R)-2-cyclohexyl-2-(ethylsulfonylamino)acetic acid
CID 57299071
3-(Butylsulfonylamino)cyclohexane-1-carboxylic acid
CID 63041869
3-(Methanesulfonamido)cyclohexane-1-carboxylic acid
CID 63044387
2-(Ethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 64816641
trans-(1R,2R)-2-(ethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 70818992
2-((1r,4r)-4-(Ethylsulfonamido)cyclohexyl)acetic acid
CID 84168238
cis-(1S,3R)-3-(methanesulfonamido)cyclohexane-1-carboxylic acid
CID 95362943
4-(Butan-2-ylsulfamoyl)cyclohexane-1-carboxylic acid
CID 137394287
4-(N-Isopropylsulfamoyl)cyclohexanecarboxylic acid
CID 142508507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid (CID 169177435) is 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid is CC(C)NCCS(=O)(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RNMHAYYTGVTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-9(2)13-6-7-19(17,18)14-11-5-3-4-10(8-11)12(15)16/h9-11,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid?
3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 169177435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).