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

C31H30N4O3S — CID 15958098

IUPACN-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12)c1ccccc1
InChIInChI=1S/C31H30N4O3S/c36-39(37,27-14-8-3-9-15-27)34-29-21-33-35-30(25-12-6-2-7-13-25)28(20-32-31(29)35)24-16-18-26(19-17-24)38-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,25,34H,2,6-7,12-13,22H2
InChIKeyTWKDLKXCAZBWLZ-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.82
Rot. Bonds8

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

N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 15958098) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
PubChem CID15958098
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC NameN-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12)c1ccccc1
InChIInChI=1S/C31H30N4O3S/c36-39(37,27-14-8-3-9-15-27)34-29-21-33-35-30(25-12-6-2-7-13-25)28(20-32-31(29)35)24-16-18-26(19-17-24)38-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,25,34H,2,6-7,12-13,22H2
InChIKeyTWKDLKXCAZBWLZ-UHFFFAOYSA-N
XLogP6.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]benzenesulfonamide?
The IUPAC name of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (CID 15958098) is N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is O=S(=O)(Nc1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12)c1ccccc1.
What is the InChIKey of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is TWKDLKXCAZBWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c36-39(37,27-14-8-3-9-15-27)34-29-21-33-35-30(25-12-6-2-7-13-25)28(20-32-31(29)35)24-16-18-26(19-17-24)38-22-23-10-4-1-5-11-23/h1,3-5,8-11,14-21,25,34H,2,6-7,12-13,22H2.
What are the key properties of N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]benzenesulfonamide is sourced from PubChem (CID 15958098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).