2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate

C41H33N4O7S2- — CID 23157471

IUPAC2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate
SMILESO=C([O-])Cc1coc2cc(N(Cc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc12
InChIInChI=1S/C41H34N4O7S2/c46-40(47)23-33-27-52-38-24-34(19-20-35(33)38)44(54(50,51)39-14-8-7-13-37(39)45(48)49)26-31-17-15-30(16-18-31)25-43(22-21-29-9-3-1-4-10-29)41-42-36(28-53-41)32-11-5-2-6-12-32/h1-20,24,27-28H,21-23,25-26H2,(H,46,47)/p-1
InChIKeyDKLKKIMAVCMIQG-UHFFFAOYSA-M
MW757.87 g/mol
LogP7.40
Rot. Bonds15

About 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate

2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate (PubChem CID 23157471) has the molecular formula C41H33N4O7S2- and a molecular weight of 757.87 g/mol. Its IUPAC name is 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Name2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate
PubChem CID23157471
Molecular FormulaC41H33N4O7S2-
Molecular Weight757.87 g/mol
Exact Mass757.18
IUPAC Name2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate
SMILESO=C([O-])Cc1coc2cc(N(Cc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc12
InChIInChI=1S/C41H34N4O7S2/c46-40(47)23-33-27-52-38-24-34(19-20-35(33)38)44(54(50,51)39-14-8-7-13-37(39)45(48)49)26-31-17-15-30(16-18-31)25-43(22-21-29-9-3-1-4-10-29)41-42-36(28-53-41)32-11-5-2-6-12-32/h1-20,24,27-28H,21-23,25-26H2,(H,46,47)/p-1
InChIKeyDKLKKIMAVCMIQG-UHFFFAOYSA-M
XLogP7.40
TPSA149.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.87
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate?
The IUPAC name of 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate (CID 23157471) is 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate.
What is the SMILES notation for 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate?
The canonical SMILES for 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate is O=C([O-])Cc1coc2cc(N(Cc3ccc(CN(CCc4ccccc4)c4nc(-c5ccccc5)cs4)cc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc12.
What is the InChIKey of 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate?
The InChIKey is DKLKKIMAVCMIQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H34N4O7S2/c46-40(47)23-33-27-52-38-24-34(19-20-35(33)38)44(54(50,51)39-14-8-7-13-37(39)45(48)49)26-31-17-15-30(16-18-31)25-43(22-21-29-9-3-1-4-10-29)41-42-36(28-53-41)32-11-5-2-6-12-32/h1-20,24,27-28H,21-23,25-26H2,(H,46,47)/p-1.
What are the key properties of 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate?
2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate has a molecular weight of 757.87 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-nitrophenyl)sulfonyl-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]amino]-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 23157471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).