[[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea

C22H27N7O9S2 — CID 71945467

IUPAC[[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea
SMILESCCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCC)cc1[N+](=O)[O-])C2=NNC(N)=O
InChIInChI=1S/C22H27N7O9S2/c1-3-5-7-24-39(35,36)13-9-15-19(17(11-13)28(31)32)20-16(21(15)26-27-22(23)30)10-14(12-18(20)29(33)34)40(37,38)25-8-6-4-2/h9-12,24-25H,3-8H2,1-2H3,(H3,23,27,30)
InChIKeyDTXFEFOGEUEVMV-UHFFFAOYSA-N
MW597.63 g/mol
LogP2.06
Rot. Bonds13

About [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea

[[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea (PubChem CID 71945467) has the molecular formula C22H27N7O9S2 and a molecular weight of 597.63 g/mol. Its IUPAC name is [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea.

Molecular Properties

Compound Name[[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea
PubChem CID71945467
Molecular FormulaC22H27N7O9S2
Molecular Weight597.63 g/mol
Exact Mass597.13
IUPAC Name[[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea
SMILESCCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCC)cc1[N+](=O)[O-])C2=NNC(N)=O
InChIInChI=1S/C22H27N7O9S2/c1-3-5-7-24-39(35,36)13-9-15-19(17(11-13)28(31)32)20-16(21(15)26-27-22(23)30)10-14(12-18(20)29(33)34)40(37,38)25-8-6-4-2/h9-12,24-25H,3-8H2,1-2H3,(H3,23,27,30)
InChIKeyDTXFEFOGEUEVMV-UHFFFAOYSA-N
XLogP2.06
TPSA246.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[[2,7-bis(furan-2-ylmethylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea
CID 3098885
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
2-amino-5-nitro-N-pentylpyridine-4-sulfonamide
CID 67636553
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430
9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
CID 21238299
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710

Frequently Asked Questions

What is the IUPAC name of [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea?
The IUPAC name of [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea (CID 71945467) is [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea.
What is the SMILES notation for [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea?
The canonical SMILES for [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea is CCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCC)cc1[N+](=O)[O-])C2=NNC(N)=O.
What is the InChIKey of [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea?
The InChIKey is DTXFEFOGEUEVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O9S2/c1-3-5-7-24-39(35,36)13-9-15-19(17(11-13)28(31)32)20-16(21(15)26-27-22(23)30)10-14(12-18(20)29(33)34)40(37,38)25-8-6-4-2/h9-12,24-25H,3-8H2,1-2H3,(H3,23,27,30).
What are the key properties of [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea?
[[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea has a molecular weight of 597.63 g/mol, XLogP of 2.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,7-bis(butylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea is sourced from PubChem (CID 71945467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).