N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C27H31N3O3S — CID 55982334

IUPACN-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H31N3O3S/c1-22-7-2-3-9-25(22)21-29(20-24-8-6-16-28-19-24)27(31)15-12-23-10-13-26(14-11-23)34(32,33)30-17-4-5-18-30/h2-3,6-11,13-14,16,19H,4-5,12,15,17-18,20-21H2,1H3
InChIKeyMFAFEOWHSFWUJE-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.34
Rot. Bonds9

About N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 55982334) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID55982334
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H31N3O3S/c1-22-7-2-3-9-25(22)21-29(20-24-8-6-16-28-19-24)27(31)15-12-23-10-13-26(14-11-23)34(32,33)30-17-4-5-18-30/h2-3,6-11,13-14,16,19H,4-5,12,15,17-18,20-21H2,1H3
InChIKeyMFAFEOWHSFWUJE-UHFFFAOYSA-N
XLogP4.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 55983221
3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55981939
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
CID 86847686
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 52725239
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982460
methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
CID 52909647
N'-(pyridin-3-ylmethyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126689
N-ethyl-N-(2-hydroxyethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 78855409
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 161404684
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26979830
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 55983106

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 55982334) is N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is Cc1ccccc1CN(Cc1cccnc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is MFAFEOWHSFWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-22-7-2-3-9-25(22)21-29(20-24-8-6-16-28-19-24)27(31)15-12-23-10-13-26(14-11-23)34(32,33)30-17-4-5-18-30/h2-3,6-11,13-14,16,19H,4-5,12,15,17-18,20-21H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 477.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 55982334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).