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

C15H22N2O5S2 — CID 5288814

IUPAC(3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1
InChIInChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeyCYYCSKFJEOSZTF-CYBMUJFWSA-N
MW374.48 g/mol
LogP1.48
Rot. Bonds4

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

(3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide (PubChem CID 5288814) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
PubChem CID5288814
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name(3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1
InChIInChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeyCYYCSKFJEOSZTF-CYBMUJFWSA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide (CID 5288814) is (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1.
What is the InChIKey of (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The InChIKey is CYYCSKFJEOSZTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1.
What are the key properties of (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
(3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 5288814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).