N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide

C17H30N4O3S — CID 128808178

IUPACN-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide
SMILESO=C(NCCC1=CCCCCC1)N1CC(S(=O)(=O)N2CCNCC2)C1
InChIInChI=1S/C17H30N4O3S/c22-17(19-8-7-15-5-3-1-2-4-6-15)20-13-16(14-20)25(23,24)21-11-9-18-10-12-21/h5,16,18H,1-4,6-14H2,(H,19,22)
InChIKeyWWBHYOPVRFHNAD-UHFFFAOYSA-N
MW370.52 g/mol
LogP0.90
Rot. Bonds5

About N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide

N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide (PubChem CID 128808178) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide
PubChem CID128808178
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC NameN-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide
SMILESO=C(NCCC1=CCCCCC1)N1CC(S(=O)(=O)N2CCNCC2)C1
InChIInChI=1S/C17H30N4O3S/c22-17(19-8-7-15-5-3-1-2-4-6-15)20-13-16(14-20)25(23,24)21-11-9-18-10-12-21/h5,16,18H,1-4,6-14H2,(H,19,22)
InChIKeyWWBHYOPVRFHNAD-UHFFFAOYSA-N
XLogP0.90
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohepten-1-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010199
N-[2-(cyclohexen-1-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110894046
1-[2-(cyclohepten-1-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122010196
N-[2-(cyclohexen-1-yl)ethyl]-4-cyclopropylpiperazine-1-carboxamide
CID 113103397
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113104871
2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 107856024
3-[1-[2-(cyclopenten-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]propanoic acid
CID 106178480
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104787
1-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 107855976
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
N-[2-(cyclopenten-1-yl)ethyl]-2-piperidin-4-yloxyacetamide
CID 106175166
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 110753679

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide?
The IUPAC name of N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide (CID 128808178) is N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide.
What is the SMILES notation for N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide?
The canonical SMILES for N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide is O=C(NCCC1=CCCCCC1)N1CC(S(=O)(=O)N2CCNCC2)C1.
What is the InChIKey of N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide?
The InChIKey is WWBHYOPVRFHNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c22-17(19-8-7-15-5-3-1-2-4-6-15)20-13-16(14-20)25(23,24)21-11-9-18-10-12-21/h5,16,18H,1-4,6-14H2,(H,19,22).
What are the key properties of N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide?
N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohepten-1-yl)ethyl]-3-piperazin-1-ylsulfonylazetidine-1-carboxamide is sourced from PubChem (CID 128808178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).