N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide

C23H28N2O5S — CID 25476348

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-5-3-4-12-25(17)31(27,28)20-9-7-19(8-10-20)23(26)24(2)16-18-6-11-21-22(15-18)30-14-13-29-21/h6-11,15,17H,3-5,12-14,16H2,1-2H3/t17-/m1/s1
InChIKeyWLXUAJDJDISDQT-QGZVFWFLSA-N
MW444.55 g/mol
LogP3.29
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 25476348) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID25476348
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-5-3-4-12-25(17)31(27,28)20-9-7-19(8-10-20)23(26)24(2)16-18-6-11-21-22(15-18)30-14-13-29-21/h6-11,15,17H,3-5,12-14,16H2,1-2H3/t17-/m1/s1
InChIKeyWLXUAJDJDISDQT-QGZVFWFLSA-N
XLogP3.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-methylsulfonylbenzamide
CID 34763907
methyl 4-[[methyl-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
CID 46402513
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpiperidine-4-carboxamide
CID 55336042
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46565905
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8701103
N-methyl-4-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 51161111
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930725
N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55342700
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 42909107
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46654602

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 25476348) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide is C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is WLXUAJDJDISDQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-5-3-4-12-25(17)31(27,28)20-9-7-19(8-10-20)23(26)24(2)16-18-6-11-21-22(15-18)30-14-13-29-21/h6-11,15,17H,3-5,12-14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 444.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 25476348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).