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

C22H26N2O5S — CID 100581717

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1
InChIInChI=1S/C22H26N2O5S/c1-16-9-11-24(12-10-16)30(26,27)19-6-4-5-17(13-19)22(25)23-14-18-15-28-20-7-2-3-8-21(20)29-18/h2-8,13,16,18H,9-12,14-15H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyYCNWBJJIIDQDJR-SFHVURJKSA-N
MW430.53 g/mol
LogP2.68
Rot. Bonds5

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 100581717) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID100581717
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1
InChIInChI=1S/C22H26N2O5S/c1-16-9-11-24(12-10-16)30(26,27)19-6-4-5-17(13-19)22(25)23-14-18-15-28-20-7-2-3-8-21(20)29-18/h2-8,13,16,18H,9-12,14-15H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyYCNWBJJIIDQDJR-SFHVURJKSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
3-(4-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2953675
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 41053021
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133250745
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3439338
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3241742
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 41291988
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 100581717) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is YCNWBJJIIDQDJR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-9-11-24(12-10-16)30(26,27)19-6-4-5-17(13-19)22(25)23-14-18-15-28-20-7-2-3-8-21(20)29-18/h2-8,13,16,18H,9-12,14-15H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 430.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 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-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 100581717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).