2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate

C30H32N6O9S — CID 177261495

IUPAC2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate
SMILESCC(C)(OC(=O)CCCNc1ccc([N+](=O)[O-])c2nonc12)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C30H32N6O9S/c1-30(2,44-24(37)10-5-13-31-22-11-12-23(36(39)40)28-27(22)33-45-34-28)19-15-25(43-16-19)46(41,42)35-29(38)32-26-20-8-3-6-17(20)14-18-7-4-9-21(18)26/h11-12,14-16,31H,3-10,13H2,1-2H3,(H2,32,35,38)
InChIKeyIVHHTIHLGMNMGL-UHFFFAOYSA-N
MW652.69 g/mol
LogP4.88
Rot. Bonds11

About 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate

2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate (PubChem CID 177261495) has the molecular formula C30H32N6O9S and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate.

Molecular Properties

Compound Name2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate
PubChem CID177261495
Molecular FormulaC30H32N6O9S
Molecular Weight652.69 g/mol
Exact Mass652.20
IUPAC Name2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate
SMILESCC(C)(OC(=O)CCCNc1ccc([N+](=O)[O-])c2nonc12)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C30H32N6O9S/c1-30(2,44-24(37)10-5-13-31-22-11-12-23(36(39)40)28-27(22)33-45-34-28)19-15-25(43-16-19)46(41,42)35-29(38)32-26-20-8-3-6-17(20)14-18-7-4-9-21(18)26/h11-12,14-16,31H,3-10,13H2,1-2H3,(H2,32,35,38)
InChIKeyIVHHTIHLGMNMGL-UHFFFAOYSA-N
XLogP4.88
TPSA208.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one
CID 161180071
(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
CID 10497965
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
tert-butyl 7-[[4-[cyanomethyl-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyl]sulfamoyl]benzoyl]amino]heptanoate
CID 170959748
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
CID 166572614
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate?
The IUPAC name of 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate (CID 177261495) is 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate.
What is the SMILES notation for 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate?
The canonical SMILES for 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate is CC(C)(OC(=O)CCCNc1ccc([N+](=O)[O-])c2nonc12)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate?
The InChIKey is IVHHTIHLGMNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O9S/c1-30(2,44-24(37)10-5-13-31-22-11-12-23(36(39)40)28-27(22)33-45-34-28)19-15-25(43-16-19)46(41,42)35-29(38)32-26-20-8-3-6-17(20)14-18-7-4-9-21(18)26/h11-12,14-16,31H,3-10,13H2,1-2H3,(H2,32,35,38).
What are the key properties of 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate?
2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate has a molecular weight of 652.69 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)furan-3-yl]propan-2-yl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoate is sourced from PubChem (CID 177261495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).