N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide

C29H24N4O6S2 — CID 10603457

IUPACN,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide
SMILESO=C(CCCC(=O)Nc1ccccc1Sc1ccccc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O6S2/c34-28(30-20-10-1-5-14-24(20)40-26-16-7-3-12-22(26)32(36)37)18-9-19-29(35)31-21-11-2-6-15-25(21)41-27-17-8-4-13-23(27)33(38)39/h1-8,10-17H,9,18-19H2,(H,30,34)(H,31,35)
InChIKeyKHEZDUJBCYFBSI-UHFFFAOYSA-N
MW588.67 g/mol
LogP7.55
Rot. Bonds12

About N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide

N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide (PubChem CID 10603457) has the molecular formula C29H24N4O6S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide
PubChem CID10603457
Molecular FormulaC29H24N4O6S2
Molecular Weight588.67 g/mol
Exact Mass588.11
IUPAC NameN,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide
SMILESO=C(CCCC(=O)Nc1ccccc1Sc1ccccc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O6S2/c34-28(30-20-10-1-5-14-24(20)40-26-16-7-3-12-22(26)32(36)37)18-9-19-29(35)31-21-11-2-6-15-25(21)41-27-17-8-4-13-23(27)33(38)39/h1-8,10-17H,9,18-19H2,(H,30,34)(H,31,35)
InChIKeyKHEZDUJBCYFBSI-UHFFFAOYSA-N
XLogP7.55
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
CID 5218625
4-amino-N-(2-phenylsulfanylphenyl)butanamide
CID 61253617
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide?
The IUPAC name of N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide (CID 10603457) is N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide.
What is the SMILES notation for N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide?
The canonical SMILES for N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide is O=C(CCCC(=O)Nc1ccccc1Sc1ccccc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide?
The InChIKey is KHEZDUJBCYFBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6S2/c34-28(30-20-10-1-5-14-24(20)40-26-16-7-3-12-22(26)32(36)37)18-9-19-29(35)31-21-11-2-6-15-25(21)41-27-17-8-4-13-23(27)33(38)39/h1-8,10-17H,9,18-19H2,(H,30,34)(H,31,35).
What are the key properties of N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide?
N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide has a molecular weight of 588.67 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide is sourced from PubChem (CID 10603457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).