N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide

C16H22N2O5S2 — CID 139902260

IUPACN-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC=CCC(CSC)C2C(=O)NO)cc1
InChIInChI=1S/C16H22N2O5S2/c1-23-13-6-8-14(9-7-13)25(21,22)18-10-4-3-5-12(11-24-2)15(18)16(19)17-20/h3-4,6-9,12,15,20H,5,10-11H2,1-2H3,(H,17,19)
InChIKeySPDWIUTXLJILGQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.50
Rot. Bonds6

About N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide

N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide (PubChem CID 139902260) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide
PubChem CID139902260
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC NameN-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC=CCC(CSC)C2C(=O)NO)cc1
InChIInChI=1S/C16H22N2O5S2/c1-23-13-6-8-14(9-7-13)25(21,22)18-10-4-3-5-12(11-24-2)15(18)16(19)17-20/h3-4,6-9,12,15,20H,5,10-11H2,1-2H3,(H,17,19)
InChIKeySPDWIUTXLJILGQ-UHFFFAOYSA-N
XLogP1.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide?
The IUPAC name of N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide (CID 139902260) is N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide.
What is the SMILES notation for N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide?
The canonical SMILES for N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC=CCC(CSC)C2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide?
The InChIKey is SPDWIUTXLJILGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-23-13-6-8-14(9-7-13)25(21,22)18-10-4-3-5-12(11-24-2)15(18)16(19)17-20/h3-4,6-9,12,15,20H,5,10-11H2,1-2H3,(H,17,19).
What are the key properties of N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide?
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide is sourced from PubChem (CID 139902260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).