1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C25H32N4O4S — CID 55984867

IUPAC1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C25H32N4O4S/c26-25(31)23-8-5-13-28(23)18-20-6-4-7-21(16-20)27-24(30)17-19-9-11-22(12-10-19)34(32,33)29-14-2-1-3-15-29/h4,6-7,9-12,16,23H,1-3,5,8,13-15,17-18H2,(H2,26,31)(H,27,30)
InChIKeyIIKYIQYCEAOVSJ-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.49
Rot. Bonds8

About 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 55984867) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID55984867
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C25H32N4O4S/c26-25(31)23-8-5-13-28(23)18-20-6-4-7-21(16-20)27-24(30)17-19-9-11-22(12-10-19)34(32,33)29-14-2-1-3-15-29/h4,6-7,9-12,16,23H,1-3,5,8,13-15,17-18H2,(H2,26,31)(H,27,30)
InChIKeyIIKYIQYCEAOVSJ-UHFFFAOYSA-N
XLogP2.49
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7935127
N-(3-chlorophenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7900052
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
1-[[3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560167
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55566421
1-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560462
(2S)-1-[[3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 51967295
1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985756
1-[[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 56540164
1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120939593

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 55984867) is 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IIKYIQYCEAOVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c26-25(31)23-8-5-13-28(23)18-20-6-4-7-21(16-20)27-24(30)17-19-9-11-22(12-10-19)34(32,33)29-14-2-1-3-15-29/h4,6-7,9-12,16,23H,1-3,5,8,13-15,17-18H2,(H2,26,31)(H,27,30).
What are the key properties of 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55984867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).