N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide

C20H28N2O5S3 — CID 10994350

IUPACN-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIInChI=1S/C20H28N2O5S3/c1-15(2)12-22(30(25,26)18-6-4-17(27-3)5-7-18)19(20(23)21-24)9-11-29-14-16-8-10-28-13-16/h4-8,10,13,15,19,24H,9,11-12,14H2,1-3H3,(H,21,23)
InChIKeyNQHPVFGLBXTGFR-UHFFFAOYSA-N
MW472.65 g/mol
LogP3.60
Rot. Bonds12

About N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide

N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide (PubChem CID 10994350) has the molecular formula C20H28N2O5S3 and a molecular weight of 472.65 g/mol. Its IUPAC name is N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide.

Molecular Properties

Compound NameN-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide
PubChem CID10994350
Molecular FormulaC20H28N2O5S3
Molecular Weight472.65 g/mol
Exact Mass472.12
IUPAC NameN-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIInChI=1S/C20H28N2O5S3/c1-15(2)12-22(30(25,26)18-6-4-17(27-3)5-7-18)19(20(23)21-24)9-11-29-14-16-8-10-28-13-16/h4-8,10,13,15,19,24H,9,11-12,14H2,1-3H3,(H,21,23)
InChIKeyNQHPVFGLBXTGFR-UHFFFAOYSA-N
XLogP3.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

Apratastat
CID 11452716
N-Hydroxy-4-((4-Methoxylphenyl)Sulfonyl)-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide
CID 5288814
(3S)-4-{[4-(But-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 5288615
4-((4-((4-Aminobut-2-ynyl)oxy)phenyl)sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 6102708
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(methylsulfanyl)butanamide
CID 10693625
4-Benzylsulfanyl-N-hydroxy-2-[isobutyl-(4-methoxy-benzenesulfonyl)-amino]-butyramide
CID 9912382
(S)-N-hydroxy-4-(4-methoxyphenylsulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 9976697
4-(4-Methoxy-benzenesulfonyl)-thiomorpholine-3-carboxylic acid hydroxyamide
CID 10019658
(S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-thiomorpholine-3-carboxylic acid hydroxyamide
CID 10498747
(S)-4-(4-butoxyphenylsulfonyl)-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 10502046
(S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,4]thiazonane-3-carboxylic acid hydroxyamide
CID 10549114
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
CID 10599594

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide?
The IUPAC name of N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide (CID 10994350) is N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide.
What is the SMILES notation for N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide?
The canonical SMILES for N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide?
The InChIKey is NQHPVFGLBXTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S3/c1-15(2)12-22(30(25,26)18-6-4-17(27-3)5-7-18)19(20(23)21-24)9-11-29-14-16-8-10-28-13-16/h4-8,10,13,15,19,24H,9,11-12,14H2,1-3H3,(H,21,23).
What are the key properties of N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide?
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide has a molecular weight of 472.65 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(thiophen-3-ylmethylsulfanyl)butanamide is sourced from PubChem (CID 10994350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).