(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide

C14H20N2O4S2 — CID 59050251

IUPAC(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1
InChIInChI=1S/C14H20N2O4S2/c1-11-4-6-12(7-5-11)22(19,20)16-8-3-9-21-10-14(16,2)13(17)15-18/h4-7,18H,3,8-10H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyONRZRHGAHABAFG-AWEZNQCLSA-N
MW344.46 g/mol
LogP1.39
Rot. Bonds3

About (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide

(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide (PubChem CID 59050251) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
PubChem CID59050251
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1
InChIInChI=1S/C14H20N2O4S2/c1-11-4-6-12(7-5-11)22(19,20)16-8-3-9-21-10-14(16,2)13(17)15-18/h4-7,18H,3,8-10H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyONRZRHGAHABAFG-AWEZNQCLSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone
CID 59050237
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
(2S)-N,2-dimethyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839418
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide
CID 71532687

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide (CID 59050251) is (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1.
What is the InChIKey of (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The InChIKey is ONRZRHGAHABAFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-11-4-6-12(7-5-11)22(19,20)16-8-3-9-21-10-14(16,2)13(17)15-18/h4-7,18H,3,8-10H2,1-2H3,(H,15,17)/t14-/m0/s1.
What are the key properties of (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
(3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 59050251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).