N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C26H35N3O3S — CID 55735412

IUPACN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cccc(CN2CCC(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1
InChIInChI=1S/C26H35N3O3S/c1-21-5-4-6-23(19-21)20-28-17-13-24(14-18-28)27-26(30)12-9-22-7-10-25(11-8-22)33(31,32)29-15-2-3-16-29/h4-8,10-11,19,24H,2-3,9,12-18,20H2,1H3,(H,27,30)
InChIKeyQBJSUIZWFVJYCR-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.49
Rot. Bonds8

About N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 55735412) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID55735412
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cccc(CN2CCC(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1
InChIInChI=1S/C26H35N3O3S/c1-21-5-4-6-23(19-21)20-28-17-13-24(14-18-28)27-26(30)12-9-22-7-10-25(11-8-22)33(31,32)29-15-2-3-16-29/h4-8,10-11,19,24H,2-3,9,12-18,20H2,1H3,(H,27,30)
InChIKeyQBJSUIZWFVJYCR-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55961209
3-[4-(methylsulfamoyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55945493
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
N-pyrrolidin-3-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119450219
3-(4-piperidin-1-ylsulfonylphenyl)-N-pyrrolidin-3-ylpropanamide
CID 119450862
1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 55735445
N-cyclopentyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 25040953
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-piperidin-3-ylpropanamide
CID 119424951
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
N-(2-methylpiperidin-4-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 120599611
2-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-methylsulfonylbenzamide
CID 55745159
N-(1-ethylpiperidin-4-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30728730

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 55735412) is N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is Cc1cccc(CN2CCC(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is QBJSUIZWFVJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-21-5-4-6-23(19-21)20-28-17-13-24(14-18-28)27-26(30)12-9-22-7-10-25(11-8-22)33(31,32)29-15-2-3-16-29/h4-8,10-11,19,24H,2-3,9,12-18,20H2,1H3,(H,27,30).
What are the key properties of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 469.65 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 55735412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).