N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide

C33H35F4N7O6S — CID 135379457

IUPACN-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)c2cccc(N=[N+]=[N-])c2)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c2c1C(C)(C)OC2
InChIInChI=1S/C33H35F4N7O6S/c1-16-17(2)30(18(3)21-14-50-33(4,5)26(16)21)51(47,48)43-32(38)40-11-7-10-24(41-31(46)19-8-6-9-20(12-19)42-44-39)25(45)15-49-29-27(36)22(34)13-23(35)28(29)37/h6,8-9,12-13,24H,7,10-11,14-15H2,1-5H3,(H,41,46)(H3,38,40,43)
InChIKeyDPFVMQJCDXBQBO-UHFFFAOYSA-N
MW733.75 g/mol
LogP5.70
Rot. Bonds13

About N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide

N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide (PubChem CID 135379457) has the molecular formula C33H35F4N7O6S and a molecular weight of 733.75 g/mol. Its IUPAC name is N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide.

Molecular Properties

Compound NameN-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide
PubChem CID135379457
Molecular FormulaC33H35F4N7O6S
Molecular Weight733.75 g/mol
Exact Mass733.23
IUPAC NameN-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)c2cccc(N=[N+]=[N-])c2)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c2c1C(C)(C)OC2
InChIInChI=1S/C33H35F4N7O6S/c1-16-17(2)30(18(3)21-14-50-33(4,5)26(16)21)51(47,48)43-32(38)40-11-7-10-24(41-31(46)19-8-6-9-20(12-19)42-44-39)25(45)15-49-29-27(36)22(34)13-23(35)28(29)37/h6,8-9,12-13,24H,7,10-11,14-15H2,1-5H3,(H,41,46)(H3,38,40,43)
InChIKeyDPFVMQJCDXBQBO-UHFFFAOYSA-N
XLogP5.70
TPSA197.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.75
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide?
The IUPAC name of N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide (CID 135379457) is N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide.
What is the SMILES notation for N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide?
The canonical SMILES for N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)c2cccc(N=[N+]=[N-])c2)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c2c1C(C)(C)OC2.
What is the InChIKey of N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide?
The InChIKey is DPFVMQJCDXBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N7O6S/c1-16-17(2)30(18(3)21-14-50-33(4,5)26(16)21)51(47,48)43-32(38)40-11-7-10-24(41-31(46)19-8-6-9-20(12-19)42-44-39)25(45)15-49-29-27(36)22(34)13-23(35)28(29)37/h6,8-9,12-13,24H,7,10-11,14-15H2,1-5H3,(H,41,46)(H3,38,40,43).
What are the key properties of N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide?
N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide has a molecular weight of 733.75 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[amino-[(1,1,4,6,7-pentamethyl-3H-2-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]-3-azidobenzamide is sourced from PubChem (CID 135379457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).