5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate

C23H29N3O9S — CID 177293538

IUPAC5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
SMILESO=C(NS(=O)(=O)NCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C23H29N3O9S/c27-22(34-16-21-19-8-4-1-2-5-9-20(19)21)25-36(31,32)24-14-6-3-7-15-33-23(28)35-18-12-10-17(11-13-18)26(29)30/h10-13,19-21,24H,3-9,14-16H2,(H,25,27)/t19-,20+,21?
InChIKeySOOBUYBLDJQFQT-WCRBZPEASA-N
MW523.56 g/mol
LogP3.28
Rot. Bonds12

About 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate

5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate (PubChem CID 177293538) has the molecular formula C23H29N3O9S and a molecular weight of 523.56 g/mol. Its IUPAC name is 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
PubChem CID177293538
Molecular FormulaC23H29N3O9S
Molecular Weight523.56 g/mol
Exact Mass523.16
IUPAC Name5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
SMILESO=C(NS(=O)(=O)NCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C23H29N3O9S/c27-22(34-16-21-19-8-4-1-2-5-9-20(19)21)25-36(31,32)24-14-6-3-7-15-33-23(28)35-18-12-10-17(11-13-18)26(29)30/h10-13,19-21,24H,3-9,14-16H2,(H,25,27)/t19-,20+,21?
InChIKeySOOBUYBLDJQFQT-WCRBZPEASA-N
XLogP3.28
TPSA163.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 154803626
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779
decyl (4-nitrophenyl) carbonate
CID 139808256
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate
CID 167615083
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate
CID 159392795
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?
The IUPAC name of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate (CID 177293538) is 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?
The canonical SMILES for 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate is O=C(NS(=O)(=O)NCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?
The InChIKey is SOOBUYBLDJQFQT-WCRBZPEASA-N. The full InChI is InChI=1S/C23H29N3O9S/c27-22(34-16-21-19-8-4-1-2-5-9-20(19)21)25-36(31,32)24-14-6-3-7-15-33-23(28)35-18-12-10-17(11-13-18)26(29)30/h10-13,19-21,24H,3-9,14-16H2,(H,25,27)/t19-,20+,21?.
What are the key properties of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?
5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate has a molecular weight of 523.56 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 177293538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).