tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate

C18H21NO4S — CID 146037486

IUPACtert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)23-17(20)19-13-14-9-11-16(12-10-14)24(21,22)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,19,20)
InChIKeyKTZMVTLCCSGLHY-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate (PubChem CID 146037486) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
PubChem CID146037486
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nametert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)23-17(20)19-13-14-9-11-16(12-10-14)24(21,22)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,19,20)
InChIKeyKTZMVTLCCSGLHY-UHFFFAOYSA-N
XLogP3.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
tert-butyl N-[[4-[(benzylideneamino)methyl]phenyl]methyl]carbamate
CID 101473638
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate (CID 146037486) is tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate?
The InChIKey is KTZMVTLCCSGLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-18(2,3)23-17(20)19-13-14-9-11-16(12-10-14)24(21,22)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate is sourced from PubChem (CID 146037486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).