benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate

C30H28FNO6S2 — CID 175456548

IUPACbenzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H28FNO6S2/c31-30(39(34,35)27-17-9-3-10-18-27,40(36,37)28-19-11-4-12-20-28)22-26(21-24-13-5-1-6-14-24)32-29(33)38-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)
InChIKeyPVQUJMKSDFCBLW-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.49
Rot. Bonds11

About benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate

benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate (PubChem CID 175456548) has the molecular formula C30H28FNO6S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
PubChem CID175456548
Molecular FormulaC30H28FNO6S2
Molecular Weight581.69 g/mol
Exact Mass581.13
IUPAC Namebenzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H28FNO6S2/c31-30(39(34,35)27-17-9-3-10-18-27,40(36,37)28-19-11-4-12-20-28)22-26(21-24-13-5-1-6-14-24)32-29(33)38-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)
InChIKeyPVQUJMKSDFCBLW-UHFFFAOYSA-N
XLogP5.49
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenylsulfanyl-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]carbamate
CID 168282671
benzyl N-[(2S)-1-fluorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 44157972
methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate
CID 118218832
Cbz-Phe-Phe-VSPh
CID 155804544
benzyl [(S)-2-(p-fluorophenylsulfonyl)-2-(2-thienyl)ethyl]carbamate
CID 41193351
Benzyl (2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)carbamate
CID 18574180
Benzyl [(benzenesulfonyl)(phenyl)methyl]carbamate
CID 12965360
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate
CID 11476720
[(R)-1-chlorosulfonylmethyl-2-(2-fluoro-phenyl)-ethyl]-carbamic acid benzyl ester
CID 58948530
(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate
CID 58948534
benzyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
CID 72472055
benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate
CID 89340232

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate (CID 175456548) is benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate is O=C(NC(Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The InChIKey is PVQUJMKSDFCBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO6S2/c31-30(39(34,35)27-17-9-3-10-18-27,40(36,37)28-19-11-4-12-20-28)22-26(21-24-13-5-1-6-14-24)32-29(33)38-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33).
What are the key properties of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 175456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).