2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide

C23H19ClN2O4 — CID 2197223

IUPAC2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H19ClN2O4/c24-19-6-2-1-5-18(19)23(28)26-16-11-9-15(10-12-16)22(27)25-13-17-14-29-20-7-3-4-8-21(20)30-17/h1-12,17H,13-14H2,(H,25,27)(H,26,28)/t17-/m0/s1
InChIKeyMRGOBSXEXDMAKY-KRWDZBQOSA-N
MW422.87 g/mol
LogP4.16
Rot. Bonds5

About 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide

2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 2197223) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
PubChem CID2197223
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H19ClN2O4/c24-19-6-2-1-5-18(19)23(28)26-16-11-9-15(10-12-16)22(27)25-13-17-14-29-20-7-3-4-8-21(20)30-17/h1-12,17H,13-14H2,(H,25,27)(H,26,28)/t17-/m0/s1
InChIKeyMRGOBSXEXDMAKY-KRWDZBQOSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 2197267
5-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 2945325
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide (CID 2197223) is 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide is O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is MRGOBSXEXDMAKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c24-19-6-2-1-5-18(19)23(28)26-16-11-9-15(10-12-16)22(27)25-13-17-14-29-20-7-3-4-8-21(20)30-17/h1-12,17H,13-14H2,(H,25,27)(H,26,28)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide?
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 422.87 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 2197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).