N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

C22H28N2O5S — CID 25302920

IUPACN-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C22H28N2O5S/c1-27-19-5-7-20(8-6-19)30(25,26)23-14-18-3-2-10-24(16-18)15-17-4-9-21-22(13-17)29-12-11-28-21/h4-9,13,18,23H,2-3,10-12,14-16H2,1H3/t18-/m1/s1
InChIKeyTVRKVEZRLHAHRR-GOSISDBHSA-N
MW432.54 g/mol
LogP2.66
Rot. Bonds7

About N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 25302920) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID25302920
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C22H28N2O5S/c1-27-19-5-7-20(8-6-19)30(25,26)23-14-18-3-2-10-24(16-18)15-17-4-9-21-22(13-17)29-12-11-28-21/h4-9,13,18,23H,2-3,10-12,14-16H2,1H3/t18-/m1/s1
InChIKeyTVRKVEZRLHAHRR-GOSISDBHSA-N
XLogP2.66
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
2-Methoxy-5-(4-morpholinylcarbothioyl)phenyl 4-methoxybenzenesulfonate
CID 1796830
6,7-Dimethoxy-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
CID 1072691
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
N-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-4-methyl-benzenesulfonamide
CID 10717529
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 663034
N-(3,4-dimethoxybenzyl)-4-methoxy-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
CID 665446
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 1455662
2-((4-Ethoxyphenyl)sulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2031557
1-[(3-Ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 2168223
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2446173
N-(2,3-Dimethoxy-benzyl)-4-methoxy-N-(3-morpholin-4-yl-propyl)-benzenesulfonamide
CID 4418778

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (CID 25302920) is N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is TVRKVEZRLHAHRR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-27-19-5-7-20(8-6-19)30(25,26)23-14-18-3-2-10-24(16-18)15-17-4-9-21-22(13-17)29-12-11-28-21/h4-9,13,18,23H,2-3,10-12,14-16H2,1H3/t18-/m1/s1.
What are the key properties of N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 25302920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).