(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

C18H28N2O5S2 — CID 10502046

IUPAC(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22/h7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyJGHZXBJPZQXVAB-INIZCTEOSA-N
MW416.57 g/mol
LogP2.65
Rot. Bonds7

About (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (PubChem CID 10502046) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
PubChem CID10502046
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC Name(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22/h7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyJGHZXBJPZQXVAB-INIZCTEOSA-N
XLogP2.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (CID 10502046) is (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The InChIKey is JGHZXBJPZQXVAB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22/h7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 10502046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).