tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate

C25H27NO5S — CID 71268083

IUPACtert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27NO5S/c1-25(2,3)31-24(27)26-23(32(28,29)22-15-8-5-9-16-22)20-13-10-14-21(17-20)30-18-19-11-6-4-7-12-19/h4-17,23H,18H2,1-3H3,(H,26,27)
InChIKeyHRIDBUIBQAZHNU-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate

tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate (PubChem CID 71268083) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
PubChem CID71268083
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Nametert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27NO5S/c1-25(2,3)31-24(27)26-23(32(28,29)22-15-8-5-9-16-22)20-13-10-14-21(17-20)30-18-19-11-6-4-7-12-19/h4-17,23H,18H2,1-3H3,(H,26,27)
InChIKeyHRIDBUIBQAZHNU-UHFFFAOYSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate (CID 71268083) is tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate?
The InChIKey is HRIDBUIBQAZHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-25(2,3)31-24(27)26-23(32(28,29)22-15-8-5-9-16-22)20-13-10-14-21(17-20)30-18-19-11-6-4-7-12-19/h4-17,23H,18H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate?
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate has a molecular weight of 453.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 71268083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).