tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate

C23H29FN2O5S — CID 160774913

IUPACtert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)C[C@@H](C)CNC(=O)OC(C)(C)C)c2)ccc1F
InChIInChI=1S/C23H29FN2O5S/c1-15(13-25-22(28)31-23(3,4)5)14-32(29,30)19-8-6-7-17(12-19)21(27)26-18-9-10-20(24)16(2)11-18/h6-12,15H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t15-/m0/s1
InChIKeyPUMWNOCLMWLVEC-HNNXBMFYSA-N
MW464.56 g/mol
LogP4.32
Rot. Bonds7

About tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate

tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate (PubChem CID 160774913) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate
PubChem CID160774913
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Nametert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)C[C@@H](C)CNC(=O)OC(C)(C)C)c2)ccc1F
InChIInChI=1S/C23H29FN2O5S/c1-15(13-25-22(28)31-23(3,4)5)14-32(29,30)19-8-6-7-17(12-19)21(27)26-18-9-10-20(24)16(2)11-18/h6-12,15H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t15-/m0/s1
InChIKeyPUMWNOCLMWLVEC-HNNXBMFYSA-N
XLogP4.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate (CID 160774913) is tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate is Cc1cc(NC(=O)c2cccc(S(=O)(=O)C[C@@H](C)CNC(=O)OC(C)(C)C)c2)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate?
The InChIKey is PUMWNOCLMWLVEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-15(13-25-22(28)31-23(3,4)5)14-32(29,30)19-8-6-7-17(12-19)21(27)26-18-9-10-20(24)16(2)11-18/h6-12,15H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate?
tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate has a molecular weight of 464.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate is sourced from PubChem (CID 160774913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).