5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide

C20H22N6O7S2 — CID 175104849

IUPAC5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCC(S)(S)CCCOCc2ccc(CO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N6O7S2/c21-24-23-15-4-5-17(25(29)30)16(9-15)19(28)22-12-20(34,35)6-1-7-33-11-13-2-3-14(10-27)18(8-13)26(31)32/h2-5,8-9,27,34-35H,1,6-7,10-12H2,(H,22,28)
InChIKeyINDVYIWCXCIVBI-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.22
Rot. Bonds13

About 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide

5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide (PubChem CID 175104849) has the molecular formula C20H22N6O7S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide
PubChem CID175104849
Molecular FormulaC20H22N6O7S2
Molecular Weight522.57 g/mol
Exact Mass522.10
IUPAC Name5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCC(S)(S)CCCOCc2ccc(CO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N6O7S2/c21-24-23-15-4-5-17(25(29)30)16(9-15)19(28)22-12-20(34,35)6-1-7-33-11-13-2-3-14(10-27)18(8-13)26(31)32/h2-5,8-9,27,34-35H,1,6-7,10-12H2,(H,22,28)
InChIKeyINDVYIWCXCIVBI-UHFFFAOYSA-N
XLogP4.22
TPSA193.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-5-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
CID 16962074
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CID 19092347
4-[[[4-(methoxymethyl)benzoyl]amino]methyl]-N-methyl-3-nitrobenzamide
CID 60109686
4-[[[4-(methoxymethyl)benzoyl]-methylamino]methyl]-N-methyl-3-nitrobenzamide
CID 60109687
5-azido-N-[1-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propylsulfanyl]-1-sulfanylethyl]-2-nitrobenzamide
CID 156697467
5-azido-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]-2-nitrobenzamide
CID 156697477
5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]propyldisulfanyl]ethyl]-2-nitrobenzamide
CID 156697497
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CID 163303602
5-azido-N-[2-[3-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]propyldisulfanyl]ethyl]-2-nitrobenzamide
CID 175104850
N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide
CID 175107016
4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid
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2-(dimethylamino)-5-nitro-N-(3-phenylmethoxypropyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide?
The IUPAC name of 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide (CID 175104849) is 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide.
What is the SMILES notation for 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide?
The canonical SMILES for 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide is [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCC(S)(S)CCCOCc2ccc(CO)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide?
The InChIKey is INDVYIWCXCIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O7S2/c21-24-23-15-4-5-17(25(29)30)16(9-15)19(28)22-12-20(34,35)6-1-7-33-11-13-2-3-14(10-27)18(8-13)26(31)32/h2-5,8-9,27,34-35H,1,6-7,10-12H2,(H,22,28).
What are the key properties of 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide?
5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide has a molecular weight of 522.57 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide is sourced from PubChem (CID 175104849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).