4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide

C24H39N3O4S — CID 58116191

IUPAC4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCN(C3CCNCC3)CC2)c(C)c1
InChIInChI=1S/C24H39N3O4S/c1-18-15-23(31-4)16-19(2)24(18)32(29,30)26(3)12-9-22(28)17-20-7-13-27(14-8-20)21-5-10-25-11-6-21/h15-16,20-21,25H,5-14,17H2,1-4H3
InChIKeyBBLLDBBJAKKIKK-UHFFFAOYSA-N
MW465.66 g/mol
LogP2.75
Rot. Bonds9

About 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide

4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide (PubChem CID 58116191) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
PubChem CID58116191
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCN(C3CCNCC3)CC2)c(C)c1
InChIInChI=1S/C24H39N3O4S/c1-18-15-23(31-4)16-19(2)24(18)32(29,30)26(3)12-9-22(28)17-20-7-13-27(14-8-20)21-5-10-25-11-6-21/h15-16,20-21,25H,5-14,17H2,1-4H3
InChIKeyBBLLDBBJAKKIKK-UHFFFAOYSA-N
XLogP2.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide
CID 58116032
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
CID 59597649
N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116444
N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143749582
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
CID 59597512
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-3-piperazin-1-ylcyclohexyl]acetamide
CID 147642338
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1R,3R)-3-piperazin-1-ylcyclohexyl]acetamide
CID 42603220
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
CID 159745291
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
CID 59597638
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25193097

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide (CID 58116191) is 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCN(C3CCNCC3)CC2)c(C)c1.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide?
The InChIKey is BBLLDBBJAKKIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-18-15-23(31-4)16-19(2)24(18)32(29,30)26(3)12-9-22(28)17-20-7-13-27(14-8-20)21-5-10-25-11-6-21/h15-16,20-21,25H,5-14,17H2,1-4H3.
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide?
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide has a molecular weight of 465.66 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 58116191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).