4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine

C16H27NO4S2 — CID 173471911

IUPAC4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine
SMILESC[C@]1(S(=O)(=O)CCCC2CCNCC2)C=CC(S(C)(=O)=O)=CC1
InChIInChI=1S/C16H27NO4S2/c1-16(9-5-15(6-10-16)22(2,18)19)23(20,21)13-3-4-14-7-11-17-12-8-14/h5-6,9,14,17H,3-4,7-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyBJWBZPHTZVOQBT-INIZCTEOSA-N
MW361.53 g/mol
LogP1.83
Rot. Bonds6

About 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine

4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine (PubChem CID 173471911) has the molecular formula C16H27NO4S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine.

Molecular Properties

Compound Name4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine
PubChem CID173471911
Molecular FormulaC16H27NO4S2
Molecular Weight361.53 g/mol
Exact Mass361.14
IUPAC Name4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine
SMILESC[C@]1(S(=O)(=O)CCCC2CCNCC2)C=CC(S(C)(=O)=O)=CC1
InChIInChI=1S/C16H27NO4S2/c1-16(9-5-15(6-10-16)22(2,18)19)23(20,21)13-3-4-14-7-11-17-12-8-14/h5-6,9,14,17H,3-4,7-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyBJWBZPHTZVOQBT-INIZCTEOSA-N
XLogP1.83
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
4-Fluoro-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine
CID 71131951
4-[(2-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)methylsulfonyl]piperidine
CID 164089809
5-Methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline
CID 71131093
4-Ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine
CID 71132404
3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine
CID 118219094
4-(3-Methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
CID 126494263
1-(2-Methylsulfonylpiperidin-4-yl)cyclohexa-2,4-dien-1-amine
CID 140249227
4-(4-Tert-butylcyclohexa-1,5-dien-1-yl)sulfonylpiperidine
CID 143453002
4-[3-[2-(4-Methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine
CID 174533429
3-Cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline
CID 175780251

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine?
The IUPAC name of 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine (CID 173471911) is 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine.
What is the SMILES notation for 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine?
The canonical SMILES for 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine is C[C@]1(S(=O)(=O)CCCC2CCNCC2)C=CC(S(C)(=O)=O)=CC1.
What is the InChIKey of 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine?
The InChIKey is BJWBZPHTZVOQBT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27NO4S2/c1-16(9-5-15(6-10-16)22(2,18)19)23(20,21)13-3-4-14-7-11-17-12-8-14/h5-6,9,14,17H,3-4,7-8,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine?
4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine has a molecular weight of 361.53 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine is sourced from PubChem (CID 173471911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).