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

C23H25NO4S — CID 68507397

IUPACtert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(c1cccc2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25NO4S/c1-23(2,3)28-22(25)24(4)21(29(26,27)18-13-6-5-7-14-18)20-16-10-12-17-11-8-9-15-19(17)20/h5-16,21H,1-4H3
InChIKeyKXCBXLJQTZUJMA-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.18
Rot. Bonds4

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

tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate (PubChem CID 68507397) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate
PubChem CID68507397
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Nametert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(c1cccc2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25NO4S/c1-23(2,3)28-22(25)24(4)21(29(26,27)18-13-6-5-7-14-18)20-16-10-12-17-11-8-9-15-19(17)20/h5-16,21H,1-4H3
InChIKeyKXCBXLJQTZUJMA-UHFFFAOYSA-N
XLogP5.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
CID 134918783
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
CID 71433211
1-(benzenesulfonyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 68510538
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate
CID 101235687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate (CID 68507397) is tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(c1cccc2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate?
The InChIKey is KXCBXLJQTZUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-23(2,3)28-22(25)24(4)21(29(26,27)18-13-6-5-7-14-18)20-16-10-12-17-11-8-9-15-19(17)20/h5-16,21H,1-4H3.
What are the key properties of tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate?
tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate has a molecular weight of 411.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 68507397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).