4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide

C26H25NO5S — CID 55921711

IUPAC4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25NO5S/c28-26(20-8-6-18(7-9-20)17-33(29,30)22-4-2-1-3-5-22)27-25(19-10-11-19)21-12-13-23-24(16-21)32-15-14-31-23/h1-9,12-13,16,19,25H,10-11,14-15,17H2,(H,27,28)
InChIKeyAZJUOKCHYZAEBP-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.31
Rot. Bonds7

About 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide

4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide (PubChem CID 55921711) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
PubChem CID55921711
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25NO5S/c28-26(20-8-6-18(7-9-20)17-33(29,30)22-4-2-1-3-5-22)27-25(19-10-11-19)21-12-13-23-24(16-21)32-15-14-31-23/h1-9,12-13,16,19,25H,10-11,14-15,17H2,(H,27,28)
InChIKeyAZJUOKCHYZAEBP-UHFFFAOYSA-N
XLogP4.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 119037365
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182242
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 56553400
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 60549295
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
CID 97001078
4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
4-(benzenesulfonylmethyl)-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 55757536
4-(bromomethyl)-N-[cyclopropyl(phenyl)methyl]benzamide
CID 102850932
4-(benzenesulfonylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55756465

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide?
The IUPAC name of 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide (CID 55921711) is 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide?
The canonical SMILES for 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide is O=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide?
The InChIKey is AZJUOKCHYZAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c28-26(20-8-6-18(7-9-20)17-33(29,30)22-4-2-1-3-5-22)27-25(19-10-11-19)21-12-13-23-24(16-21)32-15-14-31-23/h1-9,12-13,16,19,25H,10-11,14-15,17H2,(H,27,28).
What are the key properties of 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide?
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide is sourced from PubChem (CID 55921711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).