N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide

C33H27N3O6S — CID 68512012

IUPACN-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H27N3O6S/c37-32(34-31(25-10-3-1-4-11-25)26-12-5-2-6-13-26)30(21-23-15-18-28(19-16-23)36(39)40)33(38)35-43(41,42)29-20-17-24-9-7-8-14-27(24)22-29/h1-20,22,30-31H,21H2,(H,34,37)(H,35,38)
InChIKeyYVDHLDFVHYOEPA-UHFFFAOYSA-N
MW593.66 g/mol
LogP5.32
Rot. Bonds10

About N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide

N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide (PubChem CID 68512012) has the molecular formula C33H27N3O6S and a molecular weight of 593.66 g/mol. Its IUPAC name is N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide.

Molecular Properties

Compound NameN-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
PubChem CID68512012
Molecular FormulaC33H27N3O6S
Molecular Weight593.66 g/mol
Exact Mass593.16
IUPAC NameN-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H27N3O6S/c37-32(34-31(25-10-3-1-4-11-25)26-12-5-2-6-13-26)30(21-23-15-18-28(19-16-23)36(39)40)33(38)35-43(41,42)29-20-17-24-9-7-8-14-27(24)22-29/h1-20,22,30-31H,21H2,(H,34,37)(H,35,38)
InChIKeyYVDHLDFVHYOEPA-UHFFFAOYSA-N
XLogP5.32
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
CID 68510403
CID 68510403
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 68507894
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide
CID 91483743
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-4-nitrobenzenesulfonamide
CID 102291729
N-benzhydryl-4-nitrobenzamide
CID 676068
N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68510130
N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68507325
[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid
CID 11799246

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide?
The IUPAC name of N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide (CID 68512012) is N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide.
What is the SMILES notation for N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide?
The canonical SMILES for N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide is O=C(NC(c1ccccc1)c1ccccc1)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide?
The InChIKey is YVDHLDFVHYOEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O6S/c37-32(34-31(25-10-3-1-4-11-25)26-12-5-2-6-13-26)30(21-23-15-18-28(19-16-23)36(39)40)33(38)35-43(41,42)29-20-17-24-9-7-8-14-27(24)22-29/h1-20,22,30-31H,21H2,(H,34,37)(H,35,38).
What are the key properties of N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide?
N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide has a molecular weight of 593.66 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide is sourced from PubChem (CID 68512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).