N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide

C32H31N3O6S — CID 59583435

IUPACN-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide
SMILESCOc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(-c2cncnc2OCc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C32H31N3O6S/c1-32(2,3)27-14-22(26-17-33-19-34-30(26)40-18-20-9-7-6-8-10-20)13-25(29(27)39-4)28-15-21-11-12-23(35-42(5,37)38)16-24(21)31(36)41-28/h6-17,19,35H,18H2,1-5H3
InChIKeyLPAZXAXBBWGSRJ-UHFFFAOYSA-N
MW585.68 g/mol
LogP6.17
Rot. Bonds8

About N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide

N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide (PubChem CID 59583435) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide
PubChem CID59583435
Molecular FormulaC32H31N3O6S
Molecular Weight585.68 g/mol
Exact Mass585.19
IUPAC NameN-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide
SMILESCOc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(-c2cncnc2OCc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C32H31N3O6S/c1-32(2,3)27-14-22(26-17-33-19-34-30(26)40-18-20-9-7-6-8-10-20)13-25(29(27)39-4)28-15-21-11-12-23(35-42(5,37)38)16-24(21)31(36)41-28/h6-17,19,35H,18H2,1-5H3
InChIKeyLPAZXAXBBWGSRJ-UHFFFAOYSA-N
XLogP6.17
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide (CID 59583435) is N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide is COc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(-c2cncnc2OCc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide?
The InChIKey is LPAZXAXBBWGSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-32(2,3)27-14-22(26-17-33-19-34-30(26)40-18-20-9-7-6-8-10-20)13-25(29(27)39-4)28-15-21-11-12-23(35-42(5,37)38)16-24(21)31(36)41-28/h6-17,19,35H,18H2,1-5H3.
What are the key properties of N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide?
N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide has a molecular weight of 585.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]-1-oxoisochromen-7-yl]methanesulfonamide is sourced from PubChem (CID 59583435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).