2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran

C28H24N2O7S2-2 — CID 57215711

IUPAC2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran
SMILESO=C(O)C(CCCCN(c1cccc2ccccc12)S(=O)[O-])N(c1ccc2oc3ccccc3c2c1)S(=O)[O-]
InChIInChI=1S/C28H26N2O7S2/c31-28(32)25(12-5-6-17-29(38(33)34)24-13-7-9-19-8-1-2-10-21(19)24)30(39(35)36)20-15-16-27-23(18-20)22-11-3-4-14-26(22)37-27/h1-4,7-11,13-16,18,25H,5-6,12,17H2,(H,31,32)(H,33,34)(H,35,36)/p-2
InChIKeyFDUQXBYNMNEOLP-UHFFFAOYSA-L
MW564.64 g/mol
LogP5.26
Rot. Bonds11

About 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran

2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran (PubChem CID 57215711) has the molecular formula C28H24N2O7S2-2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran.

Molecular Properties

Compound Name2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran
PubChem CID57215711
Molecular FormulaC28H24N2O7S2-2
Molecular Weight564.64 g/mol
Exact Mass564.10
IUPAC Name2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran
SMILESO=C(O)C(CCCCN(c1cccc2ccccc12)S(=O)[O-])N(c1ccc2oc3ccccc3c2c1)S(=O)[O-]
InChIInChI=1S/C28H26N2O7S2/c31-28(32)25(12-5-6-17-29(38(33)34)24-13-7-9-19-8-1-2-10-21(19)24)30(39(35)36)20-15-16-27-23(18-20)22-11-3-4-14-26(22)37-27/h1-4,7-11,13-16,18,25H,5-6,12,17H2,(H,31,32)(H,33,34)(H,35,36)/p-2
InChIKeyFDUQXBYNMNEOLP-UHFFFAOYSA-L
XLogP5.26
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-carboxy-2-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 57273596
2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
CID 57187007
2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran
CID 57205188
2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 69117137
N-(9,10-diphenylphenanthren-2-yl)-N-naphthalen-1-yldibenzofuran-2-amine
CID 169064041
7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
CID 56974954
N-naphthalen-1-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-2-amine
CID 172503063
N-chrysen-1-yl-N-dibenzofuran-2-yldibenzofuran-2-amine;N-chrysen-1-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-chrysen-3-yl-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 165048813
N-naphthalen-1-yl-N-[2-[2-[2-(4-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 172502268
N-dibenzofuran-1-yl-N-phenanthren-9-yldibenzofuran-2-amine
CID 155305684
N-dibenzofuran-3-yl-N-phenanthren-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779480
N-[4-[3-[4-(N-dibenzofuran-2-ylanilino)phenyl]-5-phenylphenyl]phenyl]-N-phenyldibenzofuran-2-amine;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 165024004

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran?
The IUPAC name of 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran (CID 57215711) is 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran.
What is the SMILES notation for 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran?
The canonical SMILES for 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran is O=C(O)C(CCCCN(c1cccc2ccccc12)S(=O)[O-])N(c1ccc2oc3ccccc3c2c1)S(=O)[O-].
What is the InChIKey of 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran?
The InChIKey is FDUQXBYNMNEOLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H26N2O7S2/c31-28(32)25(12-5-6-17-29(38(33)34)24-13-7-9-19-8-1-2-10-21(19)24)30(39(35)36)20-15-16-27-23(18-20)22-11-3-4-14-26(22)37-27/h1-4,7-11,13-16,18,25H,5-6,12,17H2,(H,31,32)(H,33,34)(H,35,36)/p-2.
What are the key properties of 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran?
2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran has a molecular weight of 564.64 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran is sourced from PubChem (CID 57215711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).