(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide

C23H24FN3O5S2 — CID 87970654

IUPAC(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide
SMILESCC(C)(SCc1ccccn1)[C@H](C(N)=O)N(O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H24FN3O5S2/c1-23(2,33-15-17-5-3-4-14-26-17)21(22(25)28)27(29)34(30,31)20-12-10-19(11-13-20)32-18-8-6-16(24)7-9-18/h3-14,21,29H,15H2,1-2H3,(H2,25,28)/t21-/m0/s1
InChIKeyNXYRQZROHBGPAE-NRFANRHFSA-N
MW505.59 g/mol
LogP3.96
Rot. Bonds10

About (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide

(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide (PubChem CID 87970654) has the molecular formula C23H24FN3O5S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide
PubChem CID87970654
Molecular FormulaC23H24FN3O5S2
Molecular Weight505.59 g/mol
Exact Mass505.11
IUPAC Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide
SMILESCC(C)(SCc1ccccn1)[C@H](C(N)=O)N(O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H24FN3O5S2/c1-23(2,33-15-17-5-3-4-14-26-17)21(22(25)28)27(29)34(30,31)20-12-10-19(11-13-20)32-18-8-6-16(24)7-9-18/h3-14,21,29H,15H2,1-2H3,(H2,25,28)/t21-/m0/s1
InChIKeyNXYRQZROHBGPAE-NRFANRHFSA-N
XLogP3.96
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
CID 70063504
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 30265447
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
4-(4-ethoxyphenoxy)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 51169949
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-(pyridin-2-ylmethyl)acetamide
CID 3163372
N-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)acetamide
CID 168810754
ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]prop-2-enoate
CID 140998101
(2S)-2-(4-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 40697022
4-[3-(4-fluorophenoxy)phenoxy]-N,N-dimethylbenzenesulfonamide
CID 141362712
4-tert-butyl-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724675
3,3-dimethyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 61196298
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-4-methylpentanamide
CID 22907097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide?
The IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide (CID 87970654) is (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide is CC(C)(SCc1ccccn1)[C@H](C(N)=O)N(O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide?
The InChIKey is NXYRQZROHBGPAE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24FN3O5S2/c1-23(2,33-15-17-5-3-4-14-26-17)21(22(25)28)27(29)34(30,31)20-12-10-19(11-13-20)32-18-8-6-16(24)7-9-18/h3-14,21,29H,15H2,1-2H3,(H2,25,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide?
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide has a molecular weight of 505.59 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-hydroxyamino]-3-methyl-3-(pyridin-2-ylmethylsulfanyl)butanamide is sourced from PubChem (CID 87970654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).