(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

C22H26N2O5S — CID 92641487

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H26N2O5S/c1-16-5-2-3-6-18(16)15-30(26,27)24-10-4-7-17(14-24)22(25)23-19-8-9-20-21(13-19)29-12-11-28-20/h2-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyUWHAXHWWNXETPR-KRWDZBQOSA-N
MW430.53 g/mol
LogP2.95
Rot. Bonds5

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641487) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641487
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H26N2O5S/c1-16-5-2-3-6-18(16)15-30(26,27)24-10-4-7-17(14-24)22(25)23-19-8-9-20-21(13-19)29-12-11-28-20/h2-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyUWHAXHWWNXETPR-KRWDZBQOSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 1444987
(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641413
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642225
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 92641787
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808871
(3R)-N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641406
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641487) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is UWHAXHWWNXETPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-5-2-3-6-18(16)15-30(26,27)24-10-4-7-17(14-24)22(25)23-19-8-9-20-21(13-19)29-12-11-28-20/h2-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).