(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide

C21H27BrN2O3S — CID 42063754

IUPAC(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O3S/c22-17-3-5-18(6-4-17)28(26,27)24-7-1-2-19(24)20(25)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h3-6,14-16,19H,1-2,7-13H2,(H,23,25)/t14?,15?,16?,19-,21?/m0/s1
InChIKeyXQEPKOXGHRUHNR-IXYLRAAXSA-N
MW467.43 g/mol
LogP3.69
Rot. Bonds4

About (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 42063754) has the molecular formula C21H27BrN2O3S and a molecular weight of 467.43 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID42063754
Molecular FormulaC21H27BrN2O3S
Molecular Weight467.43 g/mol
Exact Mass466.09
IUPAC Name(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O3S/c22-17-3-5-18(6-4-17)28(26,27)24-7-1-2-19(24)20(25)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h3-6,14-16,19H,1-2,7-13H2,(H,23,25)/t14?,15?,16?,19-,21?/m0/s1
InChIKeyXQEPKOXGHRUHNR-IXYLRAAXSA-N
XLogP3.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-adamantyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 7405439
1-(4-bromophenyl)sulfonyl-N-cycloheptylpyrrolidine-2-carboxamide
CID 24617140
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 11934910
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(3R)-N-(1-adamantyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 99719214
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
(3S)-N-(1-adamantyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 27650304

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide (CID 42063754) is (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XQEPKOXGHRUHNR-IXYLRAAXSA-N. The full InChI is InChI=1S/C21H27BrN2O3S/c22-17-3-5-18(6-4-17)28(26,27)24-7-1-2-19(24)20(25)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h3-6,14-16,19H,1-2,7-13H2,(H,23,25)/t14?,15?,16?,19-,21?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42063754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).