methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate

C15H22N2O5S — CID 146130440

IUPACmethyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1NC[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C15H22N2O5S/c1-22-15(19)12-8-11(23(16,20)21)6-7-13(12)17-9-10-4-2-3-5-14(10)18/h6-8,10,14,17-18H,2-5,9H2,1H3,(H2,16,20,21)/t10-,14+/m1/s1
InChIKeyYBAPKZCTLZGFEW-YGRLFVJLSA-N
MW342.42 g/mol
LogP1.08
Rot. Bonds5

About methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate

methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate (PubChem CID 146130440) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate
PubChem CID146130440
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1NC[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C15H22N2O5S/c1-22-15(19)12-8-11(23(16,20)21)6-7-13(12)17-9-10-4-2-3-5-14(10)18/h6-8,10,14,17-18H,2-5,9H2,1H3,(H2,16,20,21)/t10-,14+/m1/s1
InChIKeyYBAPKZCTLZGFEW-YGRLFVJLSA-N
XLogP1.08
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate (CID 146130440) is methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1NC[C@H]1CCCC[C@@H]1O.
What is the InChIKey of methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate?
The InChIKey is YBAPKZCTLZGFEW-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-22-15(19)12-8-11(23(16,20)21)6-7-13(12)17-9-10-4-2-3-5-14(10)18/h6-8,10,14,17-18H,2-5,9H2,1H3,(H2,16,20,21)/t10-,14+/m1/s1.
What are the key properties of methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate?
methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate has a molecular weight of 342.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate is sourced from PubChem (CID 146130440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).