N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C28H33ClN2O3S — CID 133189440

IUPACN-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H33ClN2O3S/c29-24-5-9-26(10-6-24)35(33,34)31-11-1-2-22(18-31)27(32)30-25-7-3-23(4-8-25)28-15-19-12-20(16-28)14-21(13-19)17-28/h3-10,19-22H,1-2,11-18H2,(H,30,32)
InChIKeySMSGWMSGEMZISY-UHFFFAOYSA-N
MW513.10 g/mol
LogP5.85
Rot. Bonds5

About N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133189440) has the molecular formula C28H33ClN2O3S and a molecular weight of 513.10 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133189440
Molecular FormulaC28H33ClN2O3S
Molecular Weight513.10 g/mol
Exact Mass512.19
IUPAC NameN-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H33ClN2O3S/c29-24-5-9-26(10-6-24)35(33,34)31-11-1-2-22(18-31)27(32)30-25-7-3-23(4-8-25)28-15-19-12-20(16-28)14-21(13-19)17-28/h3-10,19-22H,1-2,11-18H2,(H,30,32)
InChIKeySMSGWMSGEMZISY-UHFFFAOYSA-N
XLogP5.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
(3R)-1-(4-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 30331284
N-[4-(1-adamantyl)phenyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 100644610
1-(4-chlorophenyl)sulfonyl-N-(3,5-difluorophenyl)piperidine-3-carboxamide
CID 24626184
(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641489
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 133189440) is N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SMSGWMSGEMZISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3S/c29-24-5-9-26(10-6-24)35(33,34)31-11-1-2-22(18-31)27(32)30-25-7-3-23(4-8-25)28-15-19-12-20(16-28)14-21(13-19)17-28/h3-10,19-22H,1-2,11-18H2,(H,30,32).
What are the key properties of N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 513.10 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133189440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).