3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide

C16H21N3O4S — CID 43001615

IUPAC3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2CC=CCC2)c1
InChIInChI=1S/C16H21N3O4S/c1-19(2)24(22,23)14-10-6-9-13(11-14)16(21)18-17-15(20)12-7-4-3-5-8-12/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyRKLMPWPLQQKABG-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.05
Rot. Bonds4

About 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 43001615) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID43001615
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2CC=CCC2)c1
InChIInChI=1S/C16H21N3O4S/c1-19(2)24(22,23)14-10-6-9-13(11-14)16(21)18-17-15(20)12-7-4-3-5-8-12/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyRKLMPWPLQQKABG-UHFFFAOYSA-N
XLogP1.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 43001615) is 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2CC=CCC2)c1.
What is the InChIKey of 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RKLMPWPLQQKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-19(2)24(22,23)14-10-6-9-13(11-14)16(21)18-17-15(20)12-7-4-3-5-8-12/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 43001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).