tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate

C25H26N2O5S — CID 69300360

IUPACtert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Sc2ccc(OCCc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H26N2O5S/c1-25(2,3)32-24(28)26-19-9-12-21(13-10-19)33-23-14-11-20(17-22(23)27(29)30)31-16-15-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,26,28)
InChIKeyBELMGWHITWOIRG-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.71
Rot. Bonds8

About tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate (PubChem CID 69300360) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate
PubChem CID69300360
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Nametert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Sc2ccc(OCCc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H26N2O5S/c1-25(2,3)32-24(28)26-19-9-12-21(13-10-19)33-23-14-11-20(17-22(23)27(29)30)31-16-15-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,26,28)
InChIKeyBELMGWHITWOIRG-UHFFFAOYSA-N
XLogP6.71
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-[2-[4-(1-propoxyethyl)phenoxy]ethyl]phenyl]carbamate
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tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
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tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
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2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
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methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
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2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
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tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
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tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate (CID 69300360) is tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Sc2ccc(OCCc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate?
The InChIKey is BELMGWHITWOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-25(2,3)32-24(28)26-19-9-12-21(13-10-19)33-23-14-11-20(17-22(23)27(29)30)31-16-15-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate?
tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate has a molecular weight of 466.56 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 69300360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).