4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide

C20H27N3O4S — CID 3926119

IUPAC4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27N3O4S/c1-23(2)28(26,27)17-5-3-16(4-6-17)18(24)21-22-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPGQWJDXAGOMHKO-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.91
Rot. Bonds4

About 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide

4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3926119) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID3926119
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27N3O4S/c1-23(2)28(26,27)17-5-3-16(4-6-17)18(24)21-22-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPGQWJDXAGOMHKO-UHFFFAOYSA-N
XLogP1.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 3926119) is 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PGQWJDXAGOMHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-23(2)28(26,27)17-5-3-16(4-6-17)18(24)21-22-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3926119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).