N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide

C23H31ClN2O3S — CID 3230744

IUPACN-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C23H31ClN2O3S/c1-15-4-5-20(24)10-21(15)30(28,29)26-6-2-3-19(14-26)22(27)25-23-11-16-7-17(12-23)9-18(8-16)13-23/h4-5,10,16-19H,2-3,6-9,11-14H2,1H3,(H,25,27)
InChIKeyYWVSPVLIGUZQDB-UHFFFAOYSA-N
MW451.03 g/mol
LogP4.13
Rot. Bonds4

About N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 3230744) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID3230744
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC NameN-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C23H31ClN2O3S/c1-15-4-5-20(24)10-21(15)30(28,29)26-6-2-3-19(14-26)22(27)25-23-11-16-7-17(12-23)9-18(8-16)13-23/h4-5,10,16-19H,2-3,6-9,11-14H2,1H3,(H,25,27)
InChIKeyYWVSPVLIGUZQDB-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(1-adamantyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 99719214
(3R)-N-(4-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780070
N-(1-adamantyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 51075647
(3S)-N-(1-adamantyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 27650304
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 126395837
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
N-(2-aminoethyl)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971498
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
(3R)-N-tert-butyl-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396308

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 3230744) is N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YWVSPVLIGUZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-15-4-5-20(24)10-21(15)30(28,29)26-6-2-3-19(14-26)22(27)25-23-11-16-7-17(12-23)9-18(8-16)13-23/h4-5,10,16-19H,2-3,6-9,11-14H2,1H3,(H,25,27).
What are the key properties of N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 451.03 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3230744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).