N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

C14H20N2O4S — CID 58147394

IUPACN-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESCCCS(=O)(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIInChI=1S/C14H20N2O4S/c1-2-8-21(19,20)16-7-3-4-11-9-12(14(17)15-18)5-6-13(11)10-16/h5-6,9,18H,2-4,7-8,10H2,1H3,(H,15,17)
InChIKeyPSKYMKQTTKMUAG-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.29
Rot. Bonds4

About N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (PubChem CID 58147394) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
PubChem CID58147394
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESCCCS(=O)(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIInChI=1S/C14H20N2O4S/c1-2-8-21(19,20)16-7-3-4-11-9-12(14(17)15-18)5-6-13(11)10-16/h5-6,9,18H,2-4,7-8,10H2,1H3,(H,15,17)
InChIKeyPSKYMKQTTKMUAG-UHFFFAOYSA-N
XLogP1.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The IUPAC name of N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (CID 58147394) is N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.
What is the SMILES notation for N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The canonical SMILES for N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is CCCS(=O)(=O)N1CCCc2cc(C(=O)NO)ccc2C1.
What is the InChIKey of N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The InChIKey is PSKYMKQTTKMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-8-21(19,20)16-7-3-4-11-9-12(14(17)15-18)5-6-13(11)10-16/h5-6,9,18H,2-4,7-8,10H2,1H3,(H,15,17).
What are the key properties of N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is sourced from PubChem (CID 58147394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).