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

C27H30FNO6S2 — CID 175456557

IUPACtert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FNO6S2/c1-26(2,3)35-25(30)29-22(19-21-13-7-4-8-14-21)20-27(28,36(31,32)23-15-9-5-10-16-23)37(33,34)24-17-11-6-12-18-24/h4-18,22H,19-20H2,1-3H3,(H,29,30)
InChIKeyKHGWMIVHSVYWKJ-UHFFFAOYSA-N
MW547.67 g/mol
LogP5.08
Rot. Bonds9

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

tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate (PubChem CID 175456557) has the molecular formula C27H30FNO6S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
PubChem CID175456557
Molecular FormulaC27H30FNO6S2
Molecular Weight547.67 g/mol
Exact Mass547.15
IUPAC Nametert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FNO6S2/c1-26(2,3)35-25(30)29-22(19-21-13-7-4-8-14-21)20-27(28,36(31,32)23-15-9-5-10-16-23)37(33,34)24-17-11-6-12-18-24/h4-18,22H,19-20H2,1-3H3,(H,29,30)
InChIKeyKHGWMIVHSVYWKJ-UHFFFAOYSA-N
XLogP5.08
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
CID 85362370
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate (CID 175456557) is tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The InChIKey is KHGWMIVHSVYWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO6S2/c1-26(2,3)35-25(30)29-22(19-21-13-7-4-8-14-21)20-27(28,36(31,32)23-15-9-5-10-16-23)37(33,34)24-17-11-6-12-18-24/h4-18,22H,19-20H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate has a molecular weight of 547.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 175456557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).