methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride

C16H23ClN2O5S — CID 119341449

IUPACmethyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)C2(N)CCCCC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O5S.ClH/c1-23-14(19)11-8-12(10-13(9-11)24(2,21)22)18-15(20)16(17)6-4-3-5-7-16;/h8-10H,3-7,17H2,1-2H3,(H,18,20);1H
InChIKeyUTSSHZWIEJZFCG-UHFFFAOYSA-N
MW390.89 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride

methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride (PubChem CID 119341449) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
PubChem CID119341449
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Namemethyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)C2(N)CCCCC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O5S.ClH/c1-23-14(19)11-8-12(10-13(9-11)24(2,21)22)18-15(20)16(17)6-4-3-5-7-16;/h8-10H,3-7,17H2,1-2H3,(H,18,20);1H
InChIKeyUTSSHZWIEJZFCG-UHFFFAOYSA-N
XLogP1.90
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 119814788
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CID 120936583
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777
1-amino-N-[3-(methylsulfamoyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119293957
1-amino-N-(3,4-dimethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119263106
1-amino-N-(2-hydroxy-5-methylsulfonylphenyl)cyclopentane-1-carboxamide
CID 81433983
methyl 4-[(1-aminocyclopentanecarbonyl)amino]-2-chlorobenzoate;hydrochloride
CID 119329511
methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
CID 119814799
1-amino-N-(3,5-difluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119275249
methyl 2-[4-[(1-aminocyclopentanecarbonyl)amino]phenoxy]acetate;hydrochloride
CID 119283545
1-amino-N-[3-(methoxymethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119288741
1-amino-N-[4-(methanesulfonamidomethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119328489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride (CID 119341449) is methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride is COC(=O)c1cc(NC(=O)C2(N)CCCCC2)cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
The InChIKey is UTSSHZWIEJZFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S.ClH/c1-23-14(19)11-8-12(10-13(9-11)24(2,21)22)18-15(20)16(17)6-4-3-5-7-16;/h8-10H,3-7,17H2,1-2H3,(H,18,20);1H.
What are the key properties of methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride has a molecular weight of 390.89 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119341449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).