benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate

C30H28FNO6S2 — CID 175456549

IUPACbenzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate
SMILESO=C(NC(CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H28FNO6S2/c31-30(39(34,35)26-17-9-3-10-18-26,40(36,37)27-19-11-4-12-20-27)22-21-28(25-15-7-2-8-16-25)32-29(33)38-23-24-13-5-1-6-14-24/h1-20,28H,21-23H2,(H,32,33)
InChIKeyLCZLLKWFCUZIOB-UHFFFAOYSA-N
MW581.69 g/mol
LogP6.01
Rot. Bonds11

About benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate

benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate (PubChem CID 175456549) 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-phenylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate
PubChem CID175456549
Molecular FormulaC30H28FNO6S2
Molecular Weight581.69 g/mol
Exact Mass581.13
IUPAC Namebenzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate
SMILESO=C(NC(CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H28FNO6S2/c31-30(39(34,35)26-17-9-3-10-18-26,40(36,37)27-19-11-4-12-20-27)22-21-28(25-15-7-2-8-16-25)32-29(33)38-23-24-13-5-1-6-14-24/h1-20,28H,21-23H2,(H,32,33)
InChIKeyLCZLLKWFCUZIOB-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774381
benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 169094617
[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 171543046
benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate
CID 173159239
[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate
CID 175456547
benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456548
benzyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 176195937
Benzyl N-[cyclohexyl(phenylsulfonyl)methyl]-carbamate
CID 10971105
benzyl N-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]carbamate
CID 14237738
benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 23659169

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate?
The IUPAC name of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate (CID 175456549) is benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate.
What is the SMILES notation for benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate?
The canonical SMILES for benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate is O=C(NC(CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate?
The InChIKey is LCZLLKWFCUZIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO6S2/c31-30(39(34,35)26-17-9-3-10-18-26,40(36,37)27-19-11-4-12-20-27)22-21-28(25-15-7-2-8-16-25)32-29(33)38-23-24-13-5-1-6-14-24/h1-20,28H,21-23H2,(H,32,33).
What are the key properties of benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate?
benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 6.01, 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-phenylbutyl]carbamate is sourced from PubChem (CID 175456549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).