methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide

C24H29N3O5S — CID 87995779

IUPACmethanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide
SMILESCOc1cccc(C(=O)NC2CCC(Nc3ccc4ccccc4n3)CC2)c1.CS(=O)(=O)O
InChIInChI=1S/C23H25N3O2.CH4O3S/c1-28-20-7-4-6-17(15-20)23(27)25-19-12-10-18(11-13-19)24-22-14-9-16-5-2-3-8-21(16)26-22;1-5(2,3)4/h2-9,14-15,18-19H,10-13H2,1H3,(H,24,26)(H,25,27);1H3,(H,2,3,4)
InChIKeyIWELYAORSIRLBX-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.90
Rot. Bonds5

About methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide

methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide (PubChem CID 87995779) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide.

Molecular Properties

Compound Namemethanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide
PubChem CID87995779
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namemethanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide
SMILESCOc1cccc(C(=O)NC2CCC(Nc3ccc4ccccc4n3)CC2)c1.CS(=O)(=O)O
InChIInChI=1S/C23H25N3O2.CH4O3S/c1-28-20-7-4-6-17(15-20)23(27)25-19-12-10-18(11-13-19)24-22-14-9-16-5-2-3-8-21(16)26-22;1-5(2,3)4/h2-9,14-15,18-19H,10-13H2,1H3,(H,24,26)(H,25,27);1H3,(H,2,3,4)
InChIKeyIWELYAORSIRLBX-UHFFFAOYSA-N
XLogP3.90
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide 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 methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide?
The IUPAC name of methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide (CID 87995779) is methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide.
What is the SMILES notation for methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide?
The canonical SMILES for methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide is COc1cccc(C(=O)NC2CCC(Nc3ccc4ccccc4n3)CC2)c1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide?
The InChIKey is IWELYAORSIRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.CH4O3S/c1-28-20-7-4-6-17(15-20)23(27)25-19-12-10-18(11-13-19)24-22-14-9-16-5-2-3-8-21(16)26-22;1-5(2,3)4/h2-9,14-15,18-19H,10-13H2,1H3,(H,24,26)(H,25,27);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide?
methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-methoxy-N-[4-(quinolin-2-ylamino)cyclohexyl]benzamide is sourced from PubChem (CID 87995779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).