N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H26N2O6S — CID 3937538

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1C
InChIInChI=1S/C22H26N2O6S/c1-15-12-18(6-8-19(15)28-2)31(26,27)24-9-3-4-16(14-24)22(25)23-17-5-7-20-21(13-17)30-11-10-29-20/h5-8,12-13,16H,3-4,9-11,14H2,1-2H3,(H,23,25)
InChIKeyHZFJYNNMQFUQOJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.81
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 3937538) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID3937538
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1C
InChIInChI=1S/C22H26N2O6S/c1-15-12-18(6-8-19(15)28-2)31(26,27)24-9-3-4-16(14-24)22(25)23-17-5-7-20-21(13-17)30-11-10-29-20/h5-8,12-13,16H,3-4,9-11,14H2,1-2H3,(H,23,25)
InChIKeyHZFJYNNMQFUQOJ-UHFFFAOYSA-N
XLogP2.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2230257
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3931290
(3S)-N-(3-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302430
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28549944
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397193
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
N-(4-chloro-2-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5164902
ethyl 2-[4-[[1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 133159617

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 3937538) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HZFJYNNMQFUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15-12-18(6-8-19(15)28-2)31(26,27)24-9-3-4-16(14-24)22(25)23-17-5-7-20-21(13-17)30-11-10-29-20/h5-8,12-13,16H,3-4,9-11,14H2,1-2H3,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3937538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).