tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate

C21H25N3O8S — CID 139758682

IUPACtert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O8S/c1-21(2,3)32-20(26)22-13-12-19(25)23(33(4,29)30)17-11-10-15(24(27)28)14-18(17)31-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,22,26)
InChIKeyIPDHUZVNUKRRNK-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.59
Rot. Bonds8

About tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate (PubChem CID 139758682) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
PubChem CID139758682
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Nametert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O8S/c1-21(2,3)32-20(26)22-13-12-19(25)23(33(4,29)30)17-11-10-15(24(27)28)14-18(17)31-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,22,26)
InChIKeyIPDHUZVNUKRRNK-UHFFFAOYSA-N
XLogP3.59
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11704440
2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11684883
1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11554451
tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 14622569
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
CID 156825304
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
CID 177225488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate (CID 139758682) is tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate?
The InChIKey is IPDHUZVNUKRRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S/c1-21(2,3)32-20(26)22-13-12-19(25)23(33(4,29)30)17-11-10-15(24(27)28)14-18(17)31-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate has a molecular weight of 479.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 139758682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).