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

C28H24N2O5S — CID 3912814

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H24N2O5S/c31-28(29-23-15-16-26-27(19-23)35-18-17-34-26)22-13-11-21(12-14-22)20-30(24-7-3-1-4-8-24)36(32,33)25-9-5-2-6-10-25/h1-16,19H,17-18,20H2,(H,29,31)
InChIKeyDNFMKFWCBPFFIE-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.11
Rot. Bonds7

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

4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 3912814) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID3912814
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H24N2O5S/c31-28(29-23-15-16-26-27(19-23)35-18-17-34-26)22-13-11-21(12-14-22)20-30(24-7-3-1-4-8-24)36(32,33)25-9-5-2-6-10-25/h1-16,19H,17-18,20H2,(H,29,31)
InChIKeyDNFMKFWCBPFFIE-UHFFFAOYSA-N
XLogP5.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17472987
N-(1,3-benzodioxol-5-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2704583
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 126259639
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 3645450
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953
3-[benzenesulfonyl(benzyl)amino]-N-(4-carbamoylphenyl)benzamide
CID 68619894
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 3912814) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is DNFMKFWCBPFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c31-28(29-23-15-16-26-27(19-23)35-18-17-34-26)22-13-11-21(12-14-22)20-30(24-7-3-1-4-8-24)36(32,33)25-9-5-2-6-10-25/h1-16,19H,17-18,20H2,(H,29,31).
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 500.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 3912814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).