tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate

C27H29N3O9S2 — CID 53254212

IUPACtert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate
SMILESC=C=CN(CC(c1ccco1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29N3O9S2/c1-6-17-28(40(34,35)22-13-9-20(2)10-14-22)19-24(25-8-7-18-38-25)29(26(31)39-27(3,4)5)41(36,37)23-15-11-21(12-16-23)30(32)33/h7-18,24H,1,19H2,2-5H3
InChIKeyZBSDBUJKWULTPH-UHFFFAOYSA-N
MW603.68 g/mol
LogP5.15
Rot. Bonds10

About tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate

tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate (PubChem CID 53254212) has the molecular formula C27H29N3O9S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate
PubChem CID53254212
Molecular FormulaC27H29N3O9S2
Molecular Weight603.68 g/mol
Exact Mass603.13
IUPAC Nametert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate
SMILESC=C=CN(CC(c1ccco1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29N3O9S2/c1-6-17-28(40(34,35)22-13-9-20(2)10-14-22)19-24(25-8-7-18-38-25)29(26(31)39-27(3,4)5)41(36,37)23-15-11-21(12-16-23)30(32)33/h7-18,24H,1,19H2,2-5H3
InChIKeyZBSDBUJKWULTPH-UHFFFAOYSA-N
XLogP5.15
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide
CID 7268115
tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102129113
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 41454933
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
tert-butyl N-[(1S,2S,5R,8R)-4-(4-methylphenyl)sulfonyl-6-oxo-11-oxa-4-azatricyclo[6.2.1.01,5]undec-9-en-2-yl]-N-(4-nitrophenyl)sulfonylcarbamate
CID 53254308
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
CID 121003968
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174996
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl N-[2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-1-phenylethyl]carbamate
CID 162407672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate (CID 53254212) is tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate is C=C=CN(CC(c1ccco1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate?
The InChIKey is ZBSDBUJKWULTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O9S2/c1-6-17-28(40(34,35)22-13-9-20(2)10-14-22)19-24(25-8-7-18-38-25)29(26(31)39-27(3,4)5)41(36,37)23-15-11-21(12-16-23)30(32)33/h7-18,24H,1,19H2,2-5H3.
What are the key properties of tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate?
tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate has a molecular weight of 603.68 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 53254212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).