2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide

C29H34N2O3S — CID 70268711

IUPAC2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide
SMILESO=C(CC1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NC12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C29H34N2O3S/c32-27(30-29-18-21-13-20-14-24(19-29)28(29,16-20)17-21)15-25-7-4-12-31(25)35(33,34)26-10-8-23(9-11-26)22-5-2-1-3-6-22/h1-3,5-6,8-11,20-21,24-25H,4,7,12-19H2,(H,30,32)
InChIKeyUSYONSOAAQZTPO-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.98
Rot. Bonds6

About 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide

2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide (PubChem CID 70268711) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide
PubChem CID70268711
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide
SMILESO=C(CC1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NC12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C29H34N2O3S/c32-27(30-29-18-21-13-20-14-24(19-29)28(29,16-20)17-21)15-25-7-4-12-31(25)35(33,34)26-10-8-23(9-11-26)22-5-2-1-3-6-22/h1-3,5-6,8-11,20-21,24-25H,4,7,12-19H2,(H,30,32)
InChIKeyUSYONSOAAQZTPO-UHFFFAOYSA-N
XLogP4.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
N-(1-adamantyl)-2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]acetamide
CID 42635220
N-methyl-1-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991254
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-cycloheptylacetamide
CID 42065160
2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-phenylacetamide
CID 26562308
2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide
CID 143812289
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42065143
2-[4-(4-phenylphenyl)sulfonylmorpholin-3-yl]acetic acid
CID 56882504
N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
CID 69082790

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide?
The IUPAC name of 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide (CID 70268711) is 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide.
What is the SMILES notation for 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide?
The canonical SMILES for 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide is O=C(CC1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NC12CC3CC4CC(C1)C2(C4)C3.
What is the InChIKey of 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide?
The InChIKey is USYONSOAAQZTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c32-27(30-29-18-21-13-20-14-24(19-29)28(29,16-20)17-21)15-25-7-4-12-31(25)35(33,34)26-10-8-23(9-11-26)22-5-2-1-3-6-22/h1-3,5-6,8-11,20-21,24-25H,4,7,12-19H2,(H,30,32).
What are the key properties of 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide?
2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide has a molecular weight of 490.67 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetamide is sourced from PubChem (CID 70268711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).