N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide

C29H33Cl2N7O5S2 — CID 135417854

IUPACN-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C29H33Cl2N7O5S2/c1-36(20-6-3-2-4-7-20)44(40,41)21-10-12-22(13-11-21)45(42,43)37-16-14-19(15-17-37)27-32-28-26(29(39)33-27)34-35-38(28)18-23-24(30)8-5-9-25(23)31/h5,8-13,19-20H,2-4,6-7,14-18H2,1H3,(H,32,33,39)
InChIKeyFZOZKRSBZRNUSK-UHFFFAOYSA-N
MW694.67 g/mol
LogP4.39
Rot. Bonds8

About N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide

N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide (PubChem CID 135417854) has the molecular formula C29H33Cl2N7O5S2 and a molecular weight of 694.67 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
PubChem CID135417854
Molecular FormulaC29H33Cl2N7O5S2
Molecular Weight694.67 g/mol
Exact Mass693.14
IUPAC NameN-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C29H33Cl2N7O5S2/c1-36(20-6-3-2-4-7-20)44(40,41)21-10-12-22(13-11-21)45(42,43)37-16-14-19(15-17-37)27-32-28-26(29(39)33-27)34-35-38(28)18-23-24(30)8-5-9-25(23)31/h5,8-13,19-20H,2-4,6-7,14-18H2,1H3,(H,32,33,39)
InChIKeyFZOZKRSBZRNUSK-UHFFFAOYSA-N
XLogP4.39
TPSA151.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide 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 N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide (CID 135417854) is N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The InChIKey is FZOZKRSBZRNUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N7O5S2/c1-36(20-6-3-2-4-7-20)44(40,41)21-10-12-22(13-11-21)45(42,43)37-16-14-19(15-17-37)27-32-28-26(29(39)33-27)34-35-38(28)18-23-24(30)8-5-9-25(23)31/h5,8-13,19-20H,2-4,6-7,14-18H2,1H3,(H,32,33,39).
What are the key properties of N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide has a molecular weight of 694.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 135417854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).