[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate

C29H37NO7S — CID 91253093

IUPAC[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)OC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C)C4)CC3)cc2C)c1
InChIInChI=1S/C29H37NO7S/c1-19-15-21(9-10-25(19)22-7-6-8-24(16-22)34-5)20-11-13-30(14-12-20)38(32,33)36-27(31)23-17-26-29(4,18-23)37-28(2,3)35-26/h6-10,15-16,20,23,26H,11-14,17-18H2,1-5H3/t23-,26-,29+/m1/s1
InChIKeyGORPGYHQQMSVCM-FIYSCABWSA-N
MW543.68 g/mol
LogP4.96
Rot. Bonds6

About [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate

[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate (PubChem CID 91253093) has the molecular formula C29H37NO7S and a molecular weight of 543.68 g/mol. Its IUPAC name is [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
PubChem CID91253093
Molecular FormulaC29H37NO7S
Molecular Weight543.68 g/mol
Exact Mass543.23
IUPAC Name[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)OC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C)C4)CC3)cc2C)c1
InChIInChI=1S/C29H37NO7S/c1-19-15-21(9-10-25(19)22-7-6-8-24(16-22)34-5)20-11-13-30(14-12-20)38(32,33)36-27(31)23-17-26-29(4,18-23)37-28(2,3)35-26/h6-10,15-16,20,23,26H,11-14,17-18H2,1-5H3/t23-,26-,29+/m1/s1
InChIKeyGORPGYHQQMSVCM-FIYSCABWSA-N
XLogP4.96
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 91528993
[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 91146344
2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
CID 91177872
1-(4-chlorophenyl)sulfonyl-4-(3-methoxyphenyl)piperidine
CID 139619012
2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid
CID 18673786
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
cis-(3R,4S)-1-[4-[4-(6-ethoxy-2-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxamide
CID 142075206
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one
CID 154597521
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
1-ethylsulfonyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 132663641

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate (CID 91253093) is [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate is COc1cccc(-c2ccc(C3CCN(S(=O)(=O)OC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C)C4)CC3)cc2C)c1.
What is the InChIKey of [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The InChIKey is GORPGYHQQMSVCM-FIYSCABWSA-N. The full InChI is InChI=1S/C29H37NO7S/c1-19-15-21(9-10-25(19)22-7-6-8-24(16-22)34-5)20-11-13-30(14-12-20)38(32,33)36-27(31)23-17-26-29(4,18-23)37-28(2,3)35-26/h6-10,15-16,20,23,26H,11-14,17-18H2,1-5H3/t23-,26-,29+/m1/s1.
What are the key properties of [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate has a molecular weight of 543.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 91253093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).