N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide

C24H24N2O5S — CID 100577503

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2C)cc1
InChIInChI=1S/C24H24N2O5S/c1-16-7-10-20(11-8-16)32(28,29)26-21-12-9-18(13-17(21)2)24(27)25-14-19-15-30-22-5-3-4-6-23(22)31-19/h3-13,19,26H,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyFNUHXVMJGTYFHR-IBGZPJMESA-N
MW452.53 g/mol
LogP3.67
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 100577503) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID100577503
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2C)cc1
InChIInChI=1S/C24H24N2O5S/c1-16-7-10-20(11-8-16)32(28,29)26-21-12-9-18(13-17(21)2)24(27)25-14-19-15-30-22-5-3-4-6-23(22)31-19/h3-13,19,26H,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyFNUHXVMJGTYFHR-IBGZPJMESA-N
XLogP3.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 26006052
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
CID 100577379
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 133250814
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 17432926

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 100577503) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2C)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is FNUHXVMJGTYFHR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-16-7-10-20(11-8-16)32(28,29)26-21-12-9-18(13-17(21)2)24(27)25-14-19-15-30-22-5-3-4-6-23(22)31-19/h3-13,19,26H,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 452.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 100577503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).