formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide

C20H28N2O7S — CID 163340697

IUPACformic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)N3CCCC3)CC[C@H]2O)cc1.O=CO
InChIInChI=1S/C19H26N2O5S.CH2O2/c1-27(25,26)15-7-4-13(5-8-15)18(23)20-16-12-14(6-9-17(16)22)19(24)21-10-2-3-11-21;2-1-3/h4-5,7-8,14,16-17,22H,2-3,6,9-12H2,1H3,(H,20,23);1H,(H,2,3)/t14-,16+,17+;/m0./s1
InChIKeyCRRCVVNDUWZSBJ-DYWKTHLTSA-N
MW440.52 g/mol
LogP0.67
Rot. Bonds4

About formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide

formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide (PubChem CID 163340697) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Nameformic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide
PubChem CID163340697
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Nameformic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)N3CCCC3)CC[C@H]2O)cc1.O=CO
InChIInChI=1S/C19H26N2O5S.CH2O2/c1-27(25,26)15-7-4-13(5-8-15)18(23)20-16-12-14(6-9-17(16)22)19(24)21-10-2-3-11-21;2-1-3/h4-5,7-8,14,16-17,22H,2-3,6,9-12H2,1H3,(H,20,23);1H,(H,2,3)/t14-,16+,17+;/m0./s1
InChIKeyCRRCVVNDUWZSBJ-DYWKTHLTSA-N
XLogP0.67
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
N-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-4-methylsulfonylbenzamide
CID 95295464
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-(cyclopropylsulfamoyl)benzamide
CID 46540127
3-(4-hydroxyphenyl)-N-[(1R,2R,5S)-2-hydroxy-5-(piperidine-1-carbonyl)cyclohexyl]propanamide
CID 157017816
N-[(1R,2R,5S)-5-[4-(dimethylamino)piperidine-1-carbonyl]-2-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide
CID 157011822
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
N-[(1R,2R,5S)-2-hydroxy-5-(3-oxo-1,4-diazepane-1-carbonyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 157020094
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55690874

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide?
The IUPAC name of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide (CID 163340697) is formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide?
The canonical SMILES for formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)N3CCCC3)CC[C@H]2O)cc1.O=CO.
What is the InChIKey of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide?
The InChIKey is CRRCVVNDUWZSBJ-DYWKTHLTSA-N. The full InChI is InChI=1S/C19H26N2O5S.CH2O2/c1-27(25,26)15-7-4-13(5-8-15)18(23)20-16-12-14(6-9-17(16)22)19(24)21-10-2-3-11-21;2-1-3/h4-5,7-8,14,16-17,22H,2-3,6,9-12H2,1H3,(H,20,23);1H,(H,2,3)/t14-,16+,17+;/m0./s1.
What are the key properties of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide?
formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide has a molecular weight of 440.52 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 163340697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).