1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea

C20H30FN3O3S — CID 154996655

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/[C@]1(C)CCCN1
InChIInChI=1S/C20H30FN3O3S/c1-13(2)16-11-15(21)12-17(14(3)4)18(16)23-19(25)24-28(26,27)10-8-20(5)7-6-9-22-20/h8,10-14,22H,6-7,9H2,1-5H3,(H2,23,24,25)/b10-8+/t20-/m0/s1
InChIKeyBMSYNZXHGJMJOS-MFUYTVRRSA-N
MW411.54 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea (PubChem CID 154996655) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea
PubChem CID154996655
Molecular FormulaC20H30FN3O3S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/[C@]1(C)CCCN1
InChIInChI=1S/C20H30FN3O3S/c1-13(2)16-11-15(21)12-17(14(3)4)18(16)23-19(25)24-28(26,27)10-8-20(5)7-6-9-22-20/h8,10-14,22H,6-7,9H2,1-5H3,(H2,23,24,25)/b10-8+/t20-/m0/s1
InChIKeyBMSYNZXHGJMJOS-MFUYTVRRSA-N
XLogP4.18
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea (CID 154996655) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/[C@]1(C)CCCN1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea?
The InChIKey is BMSYNZXHGJMJOS-MFUYTVRRSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-13(2)16-11-15(21)12-17(14(3)4)18(16)23-19(25)24-28(26,27)10-8-20(5)7-6-9-22-20/h8,10-14,22H,6-7,9H2,1-5H3,(H2,23,24,25)/b10-8+/t20-/m0/s1.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea has a molecular weight of 411.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea is sourced from PubChem (CID 154996655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).