2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide

C16H26N2O4S2 — CID 54406297

IUPAC2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide
SMILESCCCCOc1ccc(S(=O)(=O)NC(C(=S)NO)C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O4S2/c1-5-6-11-22-12-7-9-13(10-8-12)24(20,21)18-14(15(23)17-19)16(2,3)4/h7-10,14,18-19H,5-6,11H2,1-4H3,(H,17,23)
InChIKeyVQXQKWRMMUDDGY-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.86
Rot. Bonds8

About 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide

2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide (PubChem CID 54406297) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide
PubChem CID54406297
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC Name2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide
SMILESCCCCOc1ccc(S(=O)(=O)NC(C(=S)NO)C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O4S2/c1-5-6-11-22-12-7-9-13(10-8-12)24(20,21)18-14(15(23)17-19)16(2,3)4/h7-10,14,18-19H,5-6,11H2,1-4H3,(H,17,23)
InChIKeyVQXQKWRMMUDDGY-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 22711687
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
2-[1-[(4-butoxyphenyl)sulfonylamino]ethyl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 88903428
(2R)-2-[[4-(3-chloropropoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
CID 87400365
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 17160335
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-propan-2-yl-4-[2-(propylamino)ethoxy]benzenesulfonamide
CID 62349082
N-(1-aminohexan-2-yl)-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119993050
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide?
The IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide (CID 54406297) is 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide.
What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide?
The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide is CCCCOc1ccc(S(=O)(=O)NC(C(=S)NO)C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide?
The InChIKey is VQXQKWRMMUDDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-5-6-11-22-12-7-9-13(10-8-12)24(20,21)18-14(15(23)17-19)16(2,3)4/h7-10,14,18-19H,5-6,11H2,1-4H3,(H,17,23).
What are the key properties of 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide?
2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide has a molecular weight of 374.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide is sourced from PubChem (CID 54406297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).