1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine

C18H25N3O2S — CID 123887720

IUPAC1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILES[C-]#[N+]c1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C18H25N3O2S/c1-15-7-11-20(12-8-15)17-9-13-21(14-10-17)24(22,23)18-5-3-16(19-2)4-6-18/h3-6,15,17H,7-14H2,1H3
InChIKeyMANZJIWBMIHKHN-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.12
Rot. Bonds3

About 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 123887720) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID123887720
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILES[C-]#[N+]c1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C18H25N3O2S/c1-15-7-11-20(12-8-15)17-9-13-21(14-10-17)24(22,23)18-5-3-16(19-2)4-6-18/h3-6,15,17H,7-14H2,1H3
InChIKeyMANZJIWBMIHKHN-UHFFFAOYSA-N
XLogP3.12
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 118308396
4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine
CID 58324651
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
1-[1-[4-(2-fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314270
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
(3R,5S)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3,5-dimethylpiperidine
CID 1333989
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
4-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 123887720) is 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is [C-]#[N+]c1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1.
What is the InChIKey of 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is MANZJIWBMIHKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-15-7-11-20(12-8-15)17-9-13-21(14-10-17)24(22,23)18-5-3-16(19-2)4-6-18/h3-6,15,17H,7-14H2,1H3.
What are the key properties of 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 347.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 123887720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).