2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide

C32H38N8O4S — CID 155322648

IUPAC2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide
SMILESCc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1
InChIInChI=1S/C32H38N8O4S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44)
InChIKeyOFNOEUMNLXMWEW-UHFFFAOYSA-N
MW630.78 g/mol
LogP2.14
Rot. Bonds8

About 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide

2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide (PubChem CID 155322648) has the molecular formula C32H38N8O4S and a molecular weight of 630.78 g/mol. Its IUPAC name is 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide.

Molecular Properties

Compound Name2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide
PubChem CID155322648
Molecular FormulaC32H38N8O4S
Molecular Weight630.78 g/mol
Exact Mass630.27
IUPAC Name2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide
SMILESCc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1
InChIInChI=1S/C32H38N8O4S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44)
InChIKeyOFNOEUMNLXMWEW-UHFFFAOYSA-N
XLogP2.14
TPSA169.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.78
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide?
The IUPAC name of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide (CID 155322648) is 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide.
What is the SMILES notation for 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide?
The canonical SMILES for 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide is Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1.
What is the InChIKey of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide?
The InChIKey is OFNOEUMNLXMWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44).
What are the key properties of 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide?
2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide has a molecular weight of 630.78 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide is sourced from PubChem (CID 155322648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).