tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate

C22H23NO4S — CID 68507933

IUPACtert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc2cc(S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C22H23NO4S/c1-22(2,3)27-21(24)23-15-17-9-7-8-16-14-19(12-13-20(16)17)28(25,26)18-10-5-4-6-11-18/h4-14H,15H2,1-3H3,(H,23,24)
InChIKeyYTLCULGNAVSHNS-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate

tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate (PubChem CID 68507933) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
PubChem CID68507933
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Nametert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc2cc(S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C22H23NO4S/c1-22(2,3)27-21(24)23-15-17-9-7-8-16-14-19(12-13-20(16)17)28(25,26)18-10-5-4-6-11-18/h4-14H,15H2,1-3H3,(H,23,24)
InChIKeyYTLCULGNAVSHNS-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-(acridin-4-ylmethyl)carbamate
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tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
CID 10274190

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate (CID 68507933) is tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc2cc(S(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate?
The InChIKey is YTLCULGNAVSHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-22(2,3)27-21(24)23-15-17-9-7-8-16-14-19(12-13-20(16)17)28(25,26)18-10-5-4-6-11-18/h4-14H,15H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate has a molecular weight of 397.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 68507933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).