[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate

C21H29NO5S — CID 10960517

IUPAC[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate
SMILESCC(C)(CCNC(=O)OC(C)(C)C)COS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H29NO5S/c1-20(2,3)27-19(23)22-13-12-21(4,5)15-26-28(24,25)18-11-10-16-8-6-7-9-17(16)14-18/h6-11,14H,12-13,15H2,1-5H3,(H,22,23)
InChIKeyWNLXPUSQTJAGIG-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.49
Rot. Bonds7

About [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate

[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate (PubChem CID 10960517) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate
PubChem CID10960517
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate
SMILESCC(C)(CCNC(=O)OC(C)(C)C)COS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H29NO5S/c1-20(2,3)27-19(23)22-13-12-21(4,5)15-26-28(24,25)18-11-10-16-8-6-7-9-17(16)14-18/h6-11,14H,12-13,15H2,1-5H3,(H,22,23)
InChIKeyWNLXPUSQTJAGIG-UHFFFAOYSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate
CID 11130613
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
ethyl naphthalene-2-sulfonate;iron
CID 87451141
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
CID 131719947
tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-naphthalen-2-yl-3-oxopropanoate
CID 22081751
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734144
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933
tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate
CID 159108597
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate?
The IUPAC name of [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate (CID 10960517) is [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate.
What is the SMILES notation for [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate?
The canonical SMILES for [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate is CC(C)(CCNC(=O)OC(C)(C)C)COS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate?
The InChIKey is WNLXPUSQTJAGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-20(2,3)27-19(23)22-13-12-21(4,5)15-26-28(24,25)18-11-10-16-8-6-7-9-17(16)14-18/h6-11,14H,12-13,15H2,1-5H3,(H,22,23).
What are the key properties of [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate?
[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate has a molecular weight of 407.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate is sourced from PubChem (CID 10960517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).