methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride

C18H27ClN2O5S — CID 119345552

IUPACmethyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)C2(N)CCCCC2)cc1.Cl
InChIInChI=1S/C18H26N2O5S.ClH/c1-25-16(21)13-26(23,24)12-15-7-5-14(6-8-15)11-20-17(22)18(19)9-3-2-4-10-18;/h5-8H,2-4,9-13,19H2,1H3,(H,20,22);1H
InChIKeyQKIRXXMBEVAPFO-UHFFFAOYSA-N
MW418.94 g/mol
LogP1.47
Rot. Bonds7

About methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride

methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride (PubChem CID 119345552) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride
PubChem CID119345552
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Namemethyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)C2(N)CCCCC2)cc1.Cl
InChIInChI=1S/C18H26N2O5S.ClH/c1-25-16(21)13-26(23,24)12-15-7-5-14(6-8-15)11-20-17(22)18(19)9-3-2-4-10-18;/h5-8H,2-4,9-13,19H2,1H3,(H,20,22);1H
InChIKeyQKIRXXMBEVAPFO-UHFFFAOYSA-N
XLogP1.47
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride (CID 119345552) is methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride is COC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)C2(N)CCCCC2)cc1.Cl.
What is the InChIKey of methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride?
The InChIKey is QKIRXXMBEVAPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S.ClH/c1-25-16(21)13-26(23,24)12-15-7-5-14(6-8-15)11-20-17(22)18(19)9-3-2-4-10-18;/h5-8H,2-4,9-13,19H2,1H3,(H,20,22);1H.
What are the key properties of methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride?
methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride is sourced from PubChem (CID 119345552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).