tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate

C24H29ClFN3O6S — CID 50997130

IUPACtert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1O
InChIInChI=1S/C24H29ClFN3O6S/c1-14-17(26)8-5-9-18(14)27-22(31)28-19-11-10-16(25)21(20(19)30)36(33,34)15-7-6-12-29(13-15)23(32)35-24(2,3)4/h5,8-11,15,30H,6-7,12-13H2,1-4H3,(H2,27,28,31)/t15-/m0/s1
InChIKeyUSHSXCMOMOFDMT-HNNXBMFYSA-N
MW542.03 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate

tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 50997130) has the molecular formula C24H29ClFN3O6S and a molecular weight of 542.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
PubChem CID50997130
Molecular FormulaC24H29ClFN3O6S
Molecular Weight542.03 g/mol
Exact Mass541.14
IUPAC Nametert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1O
InChIInChI=1S/C24H29ClFN3O6S/c1-14-17(26)8-5-9-18(14)27-22(31)28-19-11-10-16(25)21(20(19)30)36(33,34)15-7-6-12-29(13-15)23(32)35-24(2,3)4/h5,8-11,15,30H,6-7,12-13H2,1-4H3,(H2,27,28,31)/t15-/m0/s1
InChIKeyUSHSXCMOMOFDMT-HNNXBMFYSA-N
XLogP5.31
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate (CID 50997130) is tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate is Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1O.
What is the InChIKey of tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is USHSXCMOMOFDMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29ClFN3O6S/c1-14-17(26)8-5-9-18(14)27-22(31)28-19-11-10-16(25)21(20(19)30)36(33,34)15-7-6-12-29(13-15)23(32)35-24(2,3)4/h5,8-11,15,30H,6-7,12-13H2,1-4H3,(H2,27,28,31)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 542.03 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-chloro-3-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 50997130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).