(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide

C15H22N2O8S2 — CID 101400915

IUPAC(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C15H22N2O8S2/c1-15(2)13(14(19)16-20)17(8-10(18)9-26(15,21)22)27(23,24)12-6-4-11(25-3)5-7-12/h4-7,10,13,18,20H,8-9H2,1-3H3,(H,16,19)/t10?,13-/m0/s1
InChIKeyAHBFOOOWLVWQFO-HQVZTVAUSA-N
MW422.48 g/mol
LogP-0.87
Rot. Bonds4

About (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide

(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide (PubChem CID 101400915) has the molecular formula C15H22N2O8S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
PubChem CID101400915
Molecular FormulaC15H22N2O8S2
Molecular Weight422.48 g/mol
Exact Mass422.08
IUPAC Name(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C15H22N2O8S2/c1-15(2)13(14(19)16-20)17(8-10(18)9-26(15,21)22)27(23,24)12-6-4-11(25-3)5-7-12/h4-7,10,13,18,20H,8-9H2,1-3H3,(H,16,19)/t10?,13-/m0/s1
InChIKeyAHBFOOOWLVWQFO-HQVZTVAUSA-N
XLogP-0.87
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
(3S,6R)-N-hydroxy-6-(methoxymethoxy)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 10812742
(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
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
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
4-cyclopropyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10177120
(2R,5R)-1-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 58619815
(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
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 22182512

Frequently Asked Questions

What is the IUPAC name of (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide (CID 101400915) is (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide is COc1ccc(S(=O)(=O)N2CC(O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide?
The InChIKey is AHBFOOOWLVWQFO-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O8S2/c1-15(2)13(14(19)16-20)17(8-10(18)9-26(15,21)22)27(23,24)12-6-4-11(25-3)5-7-12/h4-7,10,13,18,20H,8-9H2,1-3H3,(H,16,19)/t10?,13-/m0/s1.
What are the key properties of (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide?
(3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide has a molecular weight of 422.48 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,6-dihydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 101400915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).