4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide

C19H28N4O3S — CID 51326011

IUPAC4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide
SMILESCCCCCC(C)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H28N4O3S/c1-3-4-5-6-16(2)21-19(24)22-11-13-23(14-12-22)27(25,26)18-9-7-17(15-20)8-10-18/h7-10,16H,3-6,11-14H2,1-2H3,(H,21,24)
InChIKeyQWFVRTMKDINNDX-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.54
Rot. Bonds7

About 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide

4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide (PubChem CID 51326011) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide
PubChem CID51326011
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide
SMILESCCCCCC(C)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H28N4O3S/c1-3-4-5-6-16(2)21-19(24)22-11-13-23(14-12-22)27(25,26)18-9-7-17(15-20)8-10-18/h7-10,16H,3-6,11-14H2,1-2H3,(H,21,24)
InChIKeyQWFVRTMKDINNDX-UHFFFAOYSA-N
XLogP2.54
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
N-propan-2-yl-4-(4-propoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811255
4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide
CID 55589985
N-[(2S)-heptan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 7927777
4-(4-cyanophenyl)sulfonyl-N-[furan-2-yl(phenyl)methyl]piperazine-1-carboxamide
CID 112834641
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
N-octan-2-ylpyrrolidine-1-carboxamide
CID 56808053

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide (CID 51326011) is 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide is CCCCCC(C)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide?
The InChIKey is QWFVRTMKDINNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-3-4-5-6-16(2)21-19(24)22-11-13-23(14-12-22)27(25,26)18-9-7-17(15-20)8-10-18/h7-10,16H,3-6,11-14H2,1-2H3,(H,21,24).
What are the key properties of 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide?
4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 51326011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).