N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide

C25H29FN4O4S — CID 10436054

IUPACN-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(F)cc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1
InChIInChI=1S/C25H29FN4O4S/c1-16(2)11-19-14-27-25(28-15-19)30-35(32,33)21-8-5-18(6-9-21)12-24(31)29-17(3)22-13-20(26)7-10-23(22)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,31)(H,27,28,30)/t17-/m0/s1
InChIKeyCKOLETHYECDWSS-KRWDZBQOSA-N
MW500.60 g/mol
LogP4.04
Rot. Bonds10

About N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide

N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 10436054) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID10436054
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC NameN-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(F)cc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1
InChIInChI=1S/C25H29FN4O4S/c1-16(2)11-19-14-27-25(28-15-19)30-35(32,33)21-8-5-18(6-9-21)12-24(31)29-17(3)22-13-20(26)7-10-23(22)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,31)(H,27,28,30)/t17-/m0/s1
InChIKeyCKOLETHYECDWSS-KRWDZBQOSA-N
XLogP4.04
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide (CID 10436054) is N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide is COc1ccc(F)cc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is CKOLETHYECDWSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-16(2)11-19-14-27-25(28-15-19)30-35(32,33)21-8-5-18(6-9-21)12-24(31)29-17(3)22-13-20(26)7-10-23(22)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,31)(H,27,28,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide?
N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 500.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 10436054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).