4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide

C29H35N7O5S2 — CID 135417909

IUPAC4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)CC2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C29H35N7O5S2/c37-29-26-28(36(34-32-26)20-21-8-4-3-5-9-21)30-27(31-29)22-16-18-35(19-17-22)43(40,41)25-14-12-24(13-15-25)42(38,39)33-23-10-6-1-2-7-11-23/h3-5,8-9,12-15,22-23,33H,1-2,6-7,10-11,16-20H2,(H,30,31,37)
InChIKeyQTWOCOIPLKQXKT-UHFFFAOYSA-N
MW625.78 g/mol
LogP3.13
Rot. Bonds8

About 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide

4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide (PubChem CID 135417909) has the molecular formula C29H35N7O5S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
PubChem CID135417909
Molecular FormulaC29H35N7O5S2
Molecular Weight625.78 g/mol
Exact Mass625.21
IUPAC Name4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)CC2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C29H35N7O5S2/c37-29-26-28(36(34-32-26)20-21-8-4-3-5-9-21)30-27(31-29)22-16-18-35(19-17-22)43(40,41)25-14-12-24(13-15-25)42(38,39)33-23-10-6-1-2-7-11-23/h3-5,8-9,12-15,22-23,33H,1-2,6-7,10-11,16-20H2,(H,30,31,37)
InChIKeyQTWOCOIPLKQXKT-UHFFFAOYSA-N
XLogP3.13
TPSA160.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477569
3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417727
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-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-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617351
3-[(4-methylphenyl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417768
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887427

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide?
The IUPAC name of 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide (CID 135417909) is 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide?
The canonical SMILES for 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide is O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCCC4)cc3)CC2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide?
The InChIKey is QTWOCOIPLKQXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O5S2/c37-29-26-28(36(34-32-26)20-21-8-4-3-5-9-21)30-27(31-29)22-16-18-35(19-17-22)43(40,41)25-14-12-24(13-15-25)42(38,39)33-23-10-6-1-2-7-11-23/h3-5,8-9,12-15,22-23,33H,1-2,6-7,10-11,16-20H2,(H,30,31,37).
What are the key properties of 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide?
4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide has a molecular weight of 625.78 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide is sourced from PubChem (CID 135417909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).