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

C29H33Cl2N7O5S2 — CID 135417884

IUPACN-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)CC2)nc2c1nnn2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H33Cl2N7O5S2/c30-21-8-7-20(25(31)17-21)18-38-28-26(34-36-38)29(39)33-27(32-28)19-13-15-37(16-14-19)45(42,43)24-11-9-23(10-12-24)44(40,41)35-22-5-3-1-2-4-6-22/h7-12,17,19,22,35H,1-6,13-16,18H2,(H,32,33,39)
InChIKeyBSSLOMNLTIJGFH-UHFFFAOYSA-N
MW694.67 g/mol
LogP4.44
Rot. Bonds8

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

N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 135417884) has the molecular formula C29H33Cl2N7O5S2 and a molecular weight of 694.67 g/mol. Its IUPAC name is N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID135417884
Molecular FormulaC29H33Cl2N7O5S2
Molecular Weight694.67 g/mol
Exact Mass693.14
IUPAC NameN-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)CC2)nc2c1nnn2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H33Cl2N7O5S2/c30-21-8-7-20(25(31)17-21)18-38-28-26(34-36-38)29(39)33-27(32-28)19-13-15-37(16-14-19)45(42,43)24-11-9-23(10-12-24)44(40,41)35-22-5-3-1-2-4-6-22/h7-12,17,19,22,35H,1-6,13-16,18H2,(H,32,33,39)
InChIKeyBSSLOMNLTIJGFH-UHFFFAOYSA-N
XLogP4.44
TPSA160.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
CID 135417909
3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417727
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
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
3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417842
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477569
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769
N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135418164
3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515886
3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515887
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 135417884) is N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide is O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)CC2)nc2c1nnn2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is BSSLOMNLTIJGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N7O5S2/c30-21-8-7-20(25(31)17-21)18-38-28-26(34-36-38)29(39)33-27(32-28)19-13-15-37(16-14-19)45(42,43)24-11-9-23(10-12-24)44(40,41)35-22-5-3-1-2-4-6-22/h7-12,17,19,22,35H,1-6,13-16,18H2,(H,32,33,39).
What are the key properties of N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide?
N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 694.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 135417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).