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

C27H29N3O10S2 — CID 53254308

IUPACtert-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
SMILESCc1ccc(S(=O)(=O)N2C[C@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@]34C=C[C@@H](CC(=O)[C@H]23)O4)cc1
InChIInChI=1S/C27H29N3O10S2/c1-17-5-9-20(10-6-17)41(35,36)28-16-23(27-14-13-19(39-27)15-22(31)24(27)28)29(25(32)40-26(2,3)4)42(37,38)21-11-7-18(8-12-21)30(33)34/h5-14,19,23-24H,15-16H2,1-4H3/t19-,23-,24-,27-/m0/s1
InChIKeyQPUMXVPBQXQMHN-LBDWYMBGSA-N
MW619.67 g/mol
LogP2.94
Rot. Bonds6

About 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

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 (PubChem CID 53254308) has the molecular formula C27H29N3O10S2 and a molecular weight of 619.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID53254308
Molecular FormulaC27H29N3O10S2
Molecular Weight619.67 g/mol
Exact Mass619.13
IUPAC Nametert-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
SMILESCc1ccc(S(=O)(=O)N2C[C@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@]34C=C[C@@H](CC(=O)[C@H]23)O4)cc1
InChIInChI=1S/C27H29N3O10S2/c1-17-5-9-20(10-6-17)41(35,36)28-16-23(27-14-13-19(39-27)15-22(31)24(27)28)29(25(32)40-26(2,3)4)42(37,38)21-11-7-18(8-12-21)30(33)34/h5-14,19,23-24H,15-16H2,1-4H3/t19-,23-,24-,27-/m0/s1
InChIKeyQPUMXVPBQXQMHN-LBDWYMBGSA-N
XLogP2.94
TPSA170.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
CID 134954132
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
CID 168934340
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate
CID 53254212
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668381
tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate
CID 10765091
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
CID 132504864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N2C[C@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@]34C=C[C@@H](CC(=O)[C@H]23)O4)cc1.
What is the InChIKey of 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?
The InChIKey is QPUMXVPBQXQMHN-LBDWYMBGSA-N. The full InChI is InChI=1S/C27H29N3O10S2/c1-17-5-9-20(10-6-17)41(35,36)28-16-23(27-14-13-19(39-27)15-22(31)24(27)28)29(25(32)40-26(2,3)4)42(37,38)21-11-7-18(8-12-21)30(33)34/h5-14,19,23-24H,15-16H2,1-4H3/t19-,23-,24-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 619.67 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53254308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).