N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide

C27H33FN4O5S — CID 163242752

IUPACN-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide
SMILESCOc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(O)N(F)CCC3CCOCC3)c2)n1
InChIInChI=1S/C27H33FN4O5S/c1-18-6-4-7-19(2)25(18)23-17-24(36-3)30-27(29-23)31-38(34,35)22-9-5-8-21(16-22)26(33)32(28)13-10-20-11-14-37-15-12-20/h4-9,16-17,20,26,33H,10-15H2,1-3H3,(H,29,30,31)
InChIKeyRFGGSCRFYLTXTM-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.56
Rot. Bonds10

About N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide

N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide (PubChem CID 163242752) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide
PubChem CID163242752
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide
SMILESCOc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(O)N(F)CCC3CCOCC3)c2)n1
InChIInChI=1S/C27H33FN4O5S/c1-18-6-4-7-19(2)25(18)23-17-24(36-3)30-27(29-23)31-38(34,35)22-9-5-8-21(16-22)26(33)32(28)13-10-20-11-14-37-15-12-20/h4-9,16-17,20,26,33H,10-15H2,1-3H3,(H,29,30,31)
InChIKeyRFGGSCRFYLTXTM-UHFFFAOYSA-N
XLogP4.56
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide (CID 163242752) is N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide is COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(O)N(F)CCC3CCOCC3)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide?
The InChIKey is RFGGSCRFYLTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-18-6-4-7-19(2)25(18)23-17-24(36-3)30-27(29-23)31-38(34,35)22-9-5-8-21(16-22)26(33)32(28)13-10-20-11-14-37-15-12-20/h4-9,16-17,20,26,33H,10-15H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide?
N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide has a molecular weight of 544.65 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide is sourced from PubChem (CID 163242752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).