[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid

C15H19N3O7S — CID 18689643

IUPAC[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N2CC=CCC(NC(=O)O)C2C(=O)NO)cc1
InChIInChI=1S/C15H19N3O7S/c1-25-10-5-7-11(8-6-10)26(23,24)18-9-3-2-4-12(16-15(20)21)13(18)14(19)17-22/h2-3,5-8,12-13,16,22H,4,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyVSLZGHQZVSSLAG-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.16
Rot. Bonds5

About [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid

[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid (PubChem CID 18689643) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid
PubChem CID18689643
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N2CC=CCC(NC(=O)O)C2C(=O)NO)cc1
InChIInChI=1S/C15H19N3O7S/c1-25-10-5-7-11(8-6-10)26(23,24)18-9-3-2-4-12(16-15(20)21)13(18)14(19)17-22/h2-3,5-8,12-13,16,22H,4,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyVSLZGHQZVSSLAG-UHFFFAOYSA-N
XLogP0.16
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.16
H-Bond Donors ≤ 54
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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Related Compounds

N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-(methylsulfanylmethyl)-2,3,4,7-tetrahydroazepine-2-carboxamide
CID 139902260
1-(4-methoxyphenyl)sulfonyl-3-phenyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 70032824
(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866164
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 20577813
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
1-benzoyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 18414045
(3R)-N-hydroxy-4-[4-(4-methoxyphenoxy)phenyl]sulfonylmorpholine-3-carboxamide
CID 18345614
methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate
CID 57199102
4-cyclopropyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10177120
(4R)-1-tert-butyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxamide
CID 10362663

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid?
The IUPAC name of [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid (CID 18689643) is [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid.
What is the SMILES notation for [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid?
The canonical SMILES for [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid is COc1ccc(S(=O)(=O)N2CC=CCC(NC(=O)O)C2C(=O)NO)cc1.
What is the InChIKey of [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid?
The InChIKey is VSLZGHQZVSSLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S/c1-25-10-5-7-11(8-6-10)26(23,24)18-9-3-2-4-12(16-15(20)21)13(18)14(19)17-22/h2-3,5-8,12-13,16,22H,4,9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid?
[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid has a molecular weight of 385.40 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid is sourced from PubChem (CID 18689643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).