2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide

C32H36FN3O4S2 — CID 46108351

IUPAC2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)CSc3ccccc3)CC2)C2CC2)cc1
InChIInChI=1S/C32H36FN3O4S2/c1-24-7-15-30(16-8-24)42(39,40)36(28-13-14-28)22-31(37)35(21-25-9-11-26(33)12-10-25)27-17-19-34(20-18-27)32(38)23-41-29-5-3-2-4-6-29/h2-12,15-16,27-28H,13-14,17-23H2,1H3
InChIKeyYWMCDNQVSXKJSC-UHFFFAOYSA-N
MW609.79 g/mol
LogP5.10
Rot. Bonds11

About 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide

2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide (PubChem CID 46108351) has the molecular formula C32H36FN3O4S2 and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide
PubChem CID46108351
Molecular FormulaC32H36FN3O4S2
Molecular Weight609.79 g/mol
Exact Mass609.21
IUPAC Name2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)CSc3ccccc3)CC2)C2CC2)cc1
InChIInChI=1S/C32H36FN3O4S2/c1-24-7-15-30(16-8-24)42(39,40)36(28-13-14-28)22-31(37)35(21-25-9-11-26(33)12-10-25)27-17-19-34(20-18-27)32(38)23-41-29-5-3-2-4-6-29/h2-12,15-16,27-28H,13-14,17-23H2,1H3
InChIKeyYWMCDNQVSXKJSC-UHFFFAOYSA-N
XLogP5.10
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]acetamide
CID 46108349
2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
CID 46108332
4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 46108452
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 78814100
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057735
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108060
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2950979
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108058
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
ethyl 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetate
CID 61384357
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 46108714

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide (CID 46108351) is 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)CSc3ccccc3)CC2)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide?
The InChIKey is YWMCDNQVSXKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4S2/c1-24-7-15-30(16-8-24)42(39,40)36(28-13-14-28)22-31(37)35(21-25-9-11-26(33)12-10-25)27-17-19-34(20-18-27)32(38)23-41-29-5-3-2-4-6-29/h2-12,15-16,27-28H,13-14,17-23H2,1H3.
What are the key properties of 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide?
2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide has a molecular weight of 609.79 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 46108351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).