4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide

C25H35BrN2O5S2Si — CID 22592903

IUPAC4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)C1C(=O)NO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H35BrN2O5S2Si/c1-24(2,3)36(6,7)33-27-23(29)22-25(4,5)34-17-16-28(22)35(30,31)21-14-12-20(13-15-21)32-19-10-8-18(26)9-11-19/h8-15,22H,16-17H2,1-7H3,(H,27,29)
InChIKeyRUMPOLKGNVDZJA-UHFFFAOYSA-N
MW615.69 g/mol
LogP6.18
Rot. Bonds7

About 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide

4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 22592903) has the molecular formula C25H35BrN2O5S2Si and a molecular weight of 615.69 g/mol. Its IUPAC name is 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID22592903
Molecular FormulaC25H35BrN2O5S2Si
Molecular Weight615.69 g/mol
Exact Mass614.09
IUPAC Name4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)C1C(=O)NO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H35BrN2O5S2Si/c1-24(2,3)36(6,7)33-27-23(29)22-25(4,5)34-17-16-28(22)35(30,31)21-14-12-20(13-15-21)32-19-10-8-18(26)9-11-19/h8-15,22H,16-17H2,1-7H3,(H,27,29)
InChIKeyRUMPOLKGNVDZJA-UHFFFAOYSA-N
XLogP6.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
CID 158713029
butyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54558705
prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 22592895
(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 57162432
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
CID 10527560

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide (CID 22592903) is 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide is CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)C1C(=O)NO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is RUMPOLKGNVDZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O5S2Si/c1-24(2,3)36(6,7)33-27-23(29)22-25(4,5)34-17-16-28(22)35(30,31)21-14-12-20(13-15-21)32-19-10-8-18(26)9-11-19/h8-15,22H,16-17H2,1-7H3,(H,27,29).
What are the key properties of 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide?
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 615.69 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 22592903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).