4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide

C29H49N3O4S — CID 143632203

IUPAC4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
SMILESCC1CCC(N2CCC(CN3CCC3)CC2)CC1.COc1ccc(S(=O)(=O)N(C)CCC(C)=O)c(C)c1
InChIInChI=1S/C16H30N2.C13H19NO4S/c1-14-3-5-16(6-4-14)18-11-7-15(8-12-18)13-17-9-2-10-17;1-10-9-12(18-4)5-6-13(10)19(16,17)14(3)8-7-11(2)15/h14-16H,2-13H2,1H3;5-6,9H,7-8H2,1-4H3
InChIKeyYFJYWXMOCFRQMV-UHFFFAOYSA-N
MW535.80 g/mol
LogP4.59
Rot. Bonds9

About 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide

4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide (PubChem CID 143632203) has the molecular formula C29H49N3O4S and a molecular weight of 535.80 g/mol. Its IUPAC name is 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
PubChem CID143632203
Molecular FormulaC29H49N3O4S
Molecular Weight535.80 g/mol
Exact Mass535.34
IUPAC Name4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
SMILESCC1CCC(N2CCC(CN3CCC3)CC2)CC1.COc1ccc(S(=O)(=O)N(C)CCC(C)=O)c(C)c1
InChIInChI=1S/C16H30N2.C13H19NO4S/c1-14-3-5-16(6-4-14)18-11-7-15(8-12-18)13-17-9-2-10-17;1-10-9-12(18-4)5-6-13(10)19(16,17)14(3)8-7-11(2)15/h14-16H,2-13H2,1H3;5-6,9H,7-8H2,1-4H3
InChIKeyYFJYWXMOCFRQMV-UHFFFAOYSA-N
XLogP4.59
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.80
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
CID 59597512
3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
CID 143632335
N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632101
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-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632436
N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 58116140
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide
CID 143632637
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
CID 58116191
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25193097
N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143749582
[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285952
4-methoxy-2-methyl-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109744

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide?
The IUPAC name of 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide (CID 143632203) is 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide.
What is the SMILES notation for 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide?
The canonical SMILES for 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide is CC1CCC(N2CCC(CN3CCC3)CC2)CC1.COc1ccc(S(=O)(=O)N(C)CCC(C)=O)c(C)c1.
What is the InChIKey of 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide?
The InChIKey is YFJYWXMOCFRQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2.C13H19NO4S/c1-14-3-5-16(6-4-14)18-11-7-15(8-12-18)13-17-9-2-10-17;1-10-9-12(18-4)5-6-13(10)19(16,17)14(3)8-7-11(2)15/h14-16H,2-13H2,1H3;5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide?
4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide has a molecular weight of 535.80 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide is sourced from PubChem (CID 143632203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).