2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one

C27H32N2O7S2 — CID 46103480

IUPAC2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3cc(=O)c(OCc4ccc(SC)cc4)co3)CC2)cc1OC
InChIInChI=1S/C27H32N2O7S2/c1-33-25-10-9-23(16-26(25)34-2)38(31,32)29-12-4-11-28(13-14-29)17-21-15-24(30)27(19-35-21)36-18-20-5-7-22(37-3)8-6-20/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3
InChIKeyDPXNWJGIMOIOOZ-UHFFFAOYSA-N
MW560.69 g/mol
LogP3.85
Rot. Bonds10

About 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one

2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one (PubChem CID 46103480) has the molecular formula C27H32N2O7S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
PubChem CID46103480
Molecular FormulaC27H32N2O7S2
Molecular Weight560.69 g/mol
Exact Mass560.17
IUPAC Name2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3cc(=O)c(OCc4ccc(SC)cc4)co3)CC2)cc1OC
InChIInChI=1S/C27H32N2O7S2/c1-33-25-10-9-23(16-26(25)34-2)38(31,32)29-12-4-11-28(13-14-29)17-21-15-24(30)27(19-35-21)36-18-20-5-7-22(37-3)8-6-20/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3
InChIKeyDPXNWJGIMOIOOZ-UHFFFAOYSA-N
XLogP3.85
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103588
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103515
2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103589
2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103504
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one (CID 46103480) is 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one is COc1ccc(S(=O)(=O)N2CCCN(Cc3cc(=O)c(OCc4ccc(SC)cc4)co3)CC2)cc1OC.
What is the InChIKey of 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The InChIKey is DPXNWJGIMOIOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S2/c1-33-25-10-9-23(16-26(25)34-2)38(31,32)29-12-4-11-28(13-14-29)17-21-15-24(30)27(19-35-21)36-18-20-5-7-22(37-3)8-6-20/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3.
What are the key properties of 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one has a molecular weight of 560.69 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).