4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C42H58BClN6O6S2 — CID 158305990

IUPAC4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CC2CCCCC2)c(-c2ccncn2)c1.CNS(=O)(=O)c1ccc(CC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Clc1ccncn1
InChIInChI=1S/C20H32BNO4S.C18H23N3O2S.C4H3ClN2/c1-19(2)20(3,4)26-21(25-19)18-14-17(27(23,24)22-5)12-11-16(18)13-15-9-7-6-8-10-15;1-19-24(22,23)16-8-7-15(11-14-5-3-2-4-6-14)17(12-16)18-9-10-20-13-21-18;5-4-1-2-6-3-7-4/h11-12,14-15,22H,6-10,13H2,1-5H3;7-10,12-14,19H,2-6,11H2,1H3;1-3H
InChIKeyGNBWUGGSZIAYHG-UHFFFAOYSA-N
MW853.36 g/mol
LogP7.32
Rot. Bonds10

About 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 158305990) has the molecular formula C42H58BClN6O6S2 and a molecular weight of 853.36 g/mol. Its IUPAC name is 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID158305990
Molecular FormulaC42H58BClN6O6S2
Molecular Weight853.36 g/mol
Exact Mass852.36
IUPAC Name4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CC2CCCCC2)c(-c2ccncn2)c1.CNS(=O)(=O)c1ccc(CC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Clc1ccncn1
InChIInChI=1S/C20H32BNO4S.C18H23N3O2S.C4H3ClN2/c1-19(2)20(3,4)26-21(25-19)18-14-17(27(23,24)22-5)12-11-16(18)13-15-9-7-6-8-10-15;1-19-24(22,23)16-8-7-15(11-14-5-3-2-4-6-14)17(12-16)18-9-10-20-13-21-18;5-4-1-2-6-3-7-4/h11-12,14-15,22H,6-10,13H2,1-5H3;7-10,12-14,19H,2-6,11H2,1H3;1-3H
InChIKeyGNBWUGGSZIAYHG-UHFFFAOYSA-N
XLogP7.32
TPSA162.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.36
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide 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

1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159561908
5-bromopyrimidine;4-(cyclohexylamino)-N-methyl-3-pyrimidin-5-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161652147
2-chloropyrimidine;4-(cyclohexylamino)-N-methyl-3-pyrimidin-2-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161798779

Frequently Asked Questions

What is the IUPAC name of 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 158305990) is 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(CC2CCCCC2)c(-c2ccncn2)c1.CNS(=O)(=O)c1ccc(CC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Clc1ccncn1.
What is the InChIKey of 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is GNBWUGGSZIAYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO4S.C18H23N3O2S.C4H3ClN2/c1-19(2)20(3,4)26-21(25-19)18-14-17(27(23,24)22-5)12-11-16(18)13-15-9-7-6-8-10-15;1-19-24(22,23)16-8-7-15(11-14-5-3-2-4-6-14)17(12-16)18-9-10-20-13-21-18;5-4-1-2-6-3-7-4/h11-12,14-15,22H,6-10,13H2,1-5H3;7-10,12-14,19H,2-6,11H2,1H3;1-3H.
What are the key properties of 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 853.36 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 158305990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).