2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide

C24H32N2O2S — CID 143812289

IUPAC2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide
SMILESCc1cccc(S(=O)N2CCC(CC(=O)NC34C[C@@H]5C[C@@H]6C[C@H](C3)C4(C6)C5)C2)c1
InChIInChI=1S/C24H32N2O2S/c1-16-3-2-4-21(7-16)29(28)26-6-5-17(15-26)10-22(27)25-24-13-19-8-18-9-20(14-24)23(24,11-18)12-19/h2-4,7,17-20H,5-6,8-15H2,1H3,(H,25,27)/t17?,18-,19-,20-,23?,24?,29?/m1/s1
InChIKeyXKONDAOWZWTRQF-SQGXOCIJSA-N
MW412.60 g/mol
LogP3.81
Rot. Bonds5

About 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide

2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide (PubChem CID 143812289) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide
PubChem CID143812289
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide
SMILESCc1cccc(S(=O)N2CCC(CC(=O)NC34C[C@@H]5C[C@@H]6C[C@H](C3)C4(C6)C5)C2)c1
InChIInChI=1S/C24H32N2O2S/c1-16-3-2-4-21(7-16)29(28)26-6-5-17(15-26)10-22(27)25-24-13-19-8-18-9-20(14-24)23(24,11-18)12-19/h2-4,7,17-20H,5-6,8-15H2,1H3,(H,25,27)/t17?,18-,19-,20-,23?,24?,29?/m1/s1
InChIKeyXKONDAOWZWTRQF-SQGXOCIJSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide with MolForge

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Related Compounds

1-(1-adamantyl)-2-(3-methylphenyl)ethanone
CID 62389784
N-cyclohexyl-3-[2-oxo-2-(5-tetracyclo[5.2.1.03,8.05,8]decanylamino)ethyl]pyrrolidine-1-carboxamide
CID 143812159
N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 69081431
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetohydrazide
CID 17221703
N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]propanamide
CID 110640432
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
CID 110854215
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24649931
2-[3-(acetamidomethyl)pyrrolidin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 122154551

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide?
The IUPAC name of 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide (CID 143812289) is 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide.
What is the SMILES notation for 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide?
The canonical SMILES for 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide is Cc1cccc(S(=O)N2CCC(CC(=O)NC34C[C@@H]5C[C@@H]6C[C@H](C3)C4(C6)C5)C2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide?
The InChIKey is XKONDAOWZWTRQF-SQGXOCIJSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-16-3-2-4-21(7-16)29(28)26-6-5-17(15-26)10-22(27)25-24-13-19-8-18-9-20(14-24)23(24,11-18)12-19/h2-4,7,17-20H,5-6,8-15H2,1H3,(H,25,27)/t17?,18-,19-,20-,23?,24?,29?/m1/s1.
What are the key properties of 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide?
2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide has a molecular weight of 412.60 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)sulfinylpyrrolidin-3-yl]-N-[(1R,5R,7R)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetamide is sourced from PubChem (CID 143812289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).