(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide

C17H26N2O7S2 — CID 10812742

IUPAC(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCOCO[C@H]1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C17H26N2O7S2/c1-17(2)15(16(20)18-21)19(9-13(10-27-17)26-11-24-3)28(22,23)14-7-5-12(25-4)6-8-14/h5-8,13,15,21H,9-11H2,1-4H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyXXOLBMKULOJKQR-HIFRSBDPSA-N
MW434.54 g/mol
LogP1.07
Rot. Bonds7

About (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide

(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide (PubChem CID 10812742) has the molecular formula C17H26N2O7S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
PubChem CID10812742
Molecular FormulaC17H26N2O7S2
Molecular Weight434.54 g/mol
Exact Mass434.12
IUPAC Name(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCOCO[C@H]1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C17H26N2O7S2/c1-17(2)15(16(20)18-21)19(9-13(10-27-17)26-11-24-3)28(22,23)14-7-5-12(25-4)6-8-14/h5-8,13,15,21H,9-11H2,1-4H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyXXOLBMKULOJKQR-HIFRSBDPSA-N
XLogP1.07
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
CID 101400915
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
(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
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
N-hydroxy-2-[1-(4-methoxyphenyl)sulfonyl-3,5,5-trimethyl-4-oxo-1,3-diazinan-2-yl]acetamide
CID 139845074
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
CID 158713029
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide (CID 10812742) is (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide is COCO[C@H]1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The InChIKey is XXOLBMKULOJKQR-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26N2O7S2/c1-17(2)15(16(20)18-21)19(9-13(10-27-17)26-11-24-3)28(22,23)14-7-5-12(25-4)6-8-14/h5-8,13,15,21H,9-11H2,1-4H3,(H,18,20)/t13-,15+/m1/s1.
What are the key properties of (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 10812742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).