3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide

C19H19BrN2O3 — CID 1313683

IUPAC3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O3/c20-15-4-1-3-14(11-15)19(24)22-16-8-6-13(7-9-16)18(23)21-12-17-5-2-10-25-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyMCOSZNRRWGRAGJ-KRWDZBQOSA-N
MW403.28 g/mol
LogP3.61
Rot. Bonds5

About 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide

3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 1313683) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
PubChem CID1313683
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O3/c20-15-4-1-3-14(11-15)19(24)22-16-8-6-13(7-9-16)18(23)21-12-17-5-2-10-25-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyMCOSZNRRWGRAGJ-KRWDZBQOSA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide (CID 1313683) is 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide is O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is MCOSZNRRWGRAGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-15-4-1-3-14(11-15)19(24)22-16-8-6-13(7-9-16)18(23)21-12-17-5-2-10-25-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide?
3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 403.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 1313683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).