N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide

C23H23Cl2N3O2S — CID 19735410

IUPACN-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncnc(Cl)c1Cc1ccccc1Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H23Cl2N3O2S/c24-21-9-5-4-8-18(21)14-20-22(25)26-15-27-23(20)28-31(29,30)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-13,15-16H,1-3,6-7,14H2,(H,26,27,28)
InChIKeyOVUXPMOJAUONRV-UHFFFAOYSA-N
MW476.43 g/mol
LogP6.22
Rot. Bonds6

About N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide

N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide (PubChem CID 19735410) has the molecular formula C23H23Cl2N3O2S and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide
PubChem CID19735410
Molecular FormulaC23H23Cl2N3O2S
Molecular Weight476.43 g/mol
Exact Mass475.09
IUPAC NameN-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncnc(Cl)c1Cc1ccccc1Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H23Cl2N3O2S/c24-21-9-5-4-8-18(21)14-20-22(25)26-15-27-23(20)28-31(29,30)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-13,15-16H,1-3,6-7,14H2,(H,26,27,28)
InChIKeyOVUXPMOJAUONRV-UHFFFAOYSA-N
XLogP6.22
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide?
The IUPAC name of N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide (CID 19735410) is N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide.
What is the SMILES notation for N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide?
The canonical SMILES for N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide is O=S(=O)(Nc1ncnc(Cl)c1Cc1ccccc1Cl)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide?
The InChIKey is OVUXPMOJAUONRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2S/c24-21-9-5-4-8-18(21)14-20-22(25)26-15-27-23(20)28-31(29,30)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-13,15-16H,1-3,6-7,14H2,(H,26,27,28).
What are the key properties of N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide?
N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide has a molecular weight of 476.43 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-[(2-chlorophenyl)methyl]pyrimidin-4-yl]-4-cyclohexylbenzenesulfonamide is sourced from PubChem (CID 19735410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).