6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide

C26H29ClN4O4S — CID 146613773

IUPAC6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C26H29ClN4O4S/c1-30(2)36(32,33)23-16-24(29-20-5-8-25-18(15-20)11-14-34-25)26(28-17-23)31-12-9-22(10-13-31)35-21-6-3-19(27)4-7-21/h3-8,15-17,22,29H,9-14H2,1-2H3
InChIKeyRNMQMUBVIOYBDO-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.71
Rot. Bonds7

About 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 146613773) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide
PubChem CID146613773
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C26H29ClN4O4S/c1-30(2)36(32,33)23-16-24(29-20-5-8-25-18(15-20)11-14-34-25)26(28-17-23)31-12-9-22(10-13-31)35-21-6-3-19(27)4-7-21/h3-8,15-17,22,29H,9-14H2,1-2H3
InChIKeyRNMQMUBVIOYBDO-UHFFFAOYSA-N
XLogP4.71
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 146613771
5-(1,3-benzodioxol-5-ylamino)-6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide
CID 146613774
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide
CID 146613776
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(4-ethoxyanilino)-N,N-dimethylpyridine-3-sulfonamide
CID 164611706
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
CID 164613148
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylanilino)pyridine-3-sulfonamide
CID 164627228
N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 86764874
3-chloro-N-[5-cyano-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridin-3-yl]-4-fluorobenzenesulfonamide
CID 117771985
N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide
CID 86764873
6-Chloro-12-[[1-(2-isocyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene
CID 57961551
6-Chloro-12-[2-[1-(2-isocyanophenyl)sulfonylpiperidin-4-yl]ethoxy]-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene
CID 57962660
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
CID 146613775

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide (CID 146613773) is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3c(c2)CCO3)c1.
What is the InChIKey of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is RNMQMUBVIOYBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-30(2)36(32,33)23-16-24(29-20-5-8-25-18(15-20)11-14-34-25)26(28-17-23)31-12-9-22(10-13-31)35-21-6-3-19(27)4-7-21/h3-8,15-17,22,29H,9-14H2,1-2H3.
What are the key properties of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide?
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 529.06 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 146613773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).