N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide

C20H21N3O5S — CID 25477848

IUPACN-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5S/c24-20(21-16-9-10-16)15-7-5-14(6-8-15)13-22(17-11-12-17)29(27,28)19-4-2-1-3-18(19)23(25)26/h1-8,16-17H,9-13H2,(H,21,24)
InChIKeyGRXARUUFXRLPIM-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.84
Rot. Bonds8

About N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide

N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide (PubChem CID 25477848) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
PubChem CID25477848
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5S/c24-20(21-16-9-10-16)15-7-5-14(6-8-15)13-22(17-11-12-17)29(27,28)19-4-2-1-3-18(19)23(25)26/h1-8,16-17H,9-13H2,(H,21,24)
InChIKeyGRXARUUFXRLPIM-UHFFFAOYSA-N
XLogP2.84
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
N-cyclopropyl-4-[(phenylsulfonyl)amino]benzamide
CID 2983266
4-nitro-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431445
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitro-benzamide
CID 130431501
N-Benzoyl-2-nitrobenzenesulfonamide
CID 975306
N-cyclopropyl-4-{[phenyl(phenylsulfonyl)amino]methyl}benzamide
CID 1252922
2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346615
(4-Methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone
CID 1354582
N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
CID 2672826
N-(4-nitrophenyl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 3619222
N-(4-Nitro-benzyl)-4-sulfamoyl-benzamide
CID 10314877
N-cyclopropyl-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 18136488

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide (CID 25477848) is N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide is O=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide?
The InChIKey is GRXARUUFXRLPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-20(21-16-9-10-16)15-7-5-14(6-8-15)13-22(17-11-12-17)29(27,28)19-4-2-1-3-18(19)23(25)26/h1-8,16-17H,9-13H2,(H,21,24).
What are the key properties of N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide?
N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 25477848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).