N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide

C32H32N4O4S — CID 15958100

IUPACN-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cnn3c(C4CCCCC4)c(-c4ccc(OCc5ccccc5)cc4)cnc23)cc1
InChIInChI=1S/C32H32N4O4S/c1-39-26-16-18-28(19-17-26)41(37,38)35-30-21-34-36-31(25-10-6-3-7-11-25)29(20-33-32(30)36)24-12-14-27(15-13-24)40-22-23-8-4-2-5-9-23/h2,4-5,8-9,12-21,25,35H,3,6-7,10-11,22H2,1H3
InChIKeyCGJHXEDIZMFAPA-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.83
Rot. Bonds9

About N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide

N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 15958100) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide
PubChem CID15958100
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC NameN-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cnn3c(C4CCCCC4)c(-c4ccc(OCc5ccccc5)cc4)cnc23)cc1
InChIInChI=1S/C32H32N4O4S/c1-39-26-16-18-28(19-17-26)41(37,38)35-30-21-34-36-31(25-10-6-3-7-11-25)29(20-33-32(30)36)24-12-14-27(15-13-24)40-22-23-8-4-2-5-9-23/h2,4-5,8-9,12-21,25,35H,3,6-7,10-11,22H2,1H3
InChIKeyCGJHXEDIZMFAPA-UHFFFAOYSA-N
XLogP6.83
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide (CID 15958100) is N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cnn3c(C4CCCCC4)c(-c4ccc(OCc5ccccc5)cc4)cnc23)cc1.
What is the InChIKey of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is CGJHXEDIZMFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4S/c1-39-26-16-18-28(19-17-26)41(37,38)35-30-21-34-36-31(25-10-6-3-7-11-25)29(20-33-32(30)36)24-12-14-27(15-13-24)40-22-23-8-4-2-5-9-23/h2,4-5,8-9,12-21,25,35H,3,6-7,10-11,22H2,1H3.
What are the key properties of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide?
N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 568.70 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 15958100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).