tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate

C22H25N3O6S — CID 162407672

IUPACtert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate
SMILESC#CCN(CC(NC(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6S/c1-5-15-24(32(29,30)19-13-11-18(12-14-19)25(27)28)16-20(17-9-7-6-8-10-17)23-21(26)31-22(2,3)4/h1,6-14,20H,15-16H2,2-4H3,(H,23,26)
InChIKeyAAIZDRFTPQOPTR-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate

tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate (PubChem CID 162407672) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate
PubChem CID162407672
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Nametert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate
SMILESC#CCN(CC(NC(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6S/c1-5-15-24(32(29,30)19-13-11-18(12-14-19)25(27)28)16-20(17-9-7-6-8-10-17)23-21(26)31-22(2,3)4/h1,6-14,20H,15-16H2,2-4H3,(H,23,26)
InChIKeyAAIZDRFTPQOPTR-UHFFFAOYSA-N
XLogP3.48
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 58492224
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
benzyl N-[4-[[2-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]butyl]carbamate
CID 101159855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate (CID 162407672) is tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate is C#CCN(CC(NC(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate?
The InChIKey is AAIZDRFTPQOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-5-15-24(32(29,30)19-13-11-18(12-14-19)25(27)28)16-20(17-9-7-6-8-10-17)23-21(26)31-22(2,3)4/h1,6-14,20H,15-16H2,2-4H3,(H,23,26).
What are the key properties of tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate?
tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate has a molecular weight of 459.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate is sourced from PubChem (CID 162407672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).