N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide

C16H17N3O5S — CID 13321986

IUPACN-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O5S/c1-11(2)25(23,24)18-14-7-3-5-12(9-14)16(20)17-13-6-4-8-15(10-13)19(21)22/h3-11,18H,1-2H3,(H,17,20)
InChIKeyKIDOVDNMFGCVBB-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.00
Rot. Bonds6

About N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide

N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide (PubChem CID 13321986) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
PubChem CID13321986
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O5S/c1-11(2)25(23,24)18-14-7-3-5-12(9-14)16(20)17-13-6-4-8-15(10-13)19(21)22/h3-11,18H,1-2H3,(H,17,20)
InChIKeyKIDOVDNMFGCVBB-UHFFFAOYSA-N
XLogP3.00
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

N-(3-nitrophenyl)propane-2-sulfonamide
CID 62998710
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
2-[(3-nitrophenyl)sulfamoyl]propanoic acid
CID 54947217
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413
4-chloro-3-(methanesulfonamido)-N-(3-nitrophenyl)benzamide
CID 49014176
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide?
The IUPAC name of N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide (CID 13321986) is N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide is CC(C)S(=O)(=O)Nc1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide?
The InChIKey is KIDOVDNMFGCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-11(2)25(23,24)18-14-7-3-5-12(9-14)16(20)17-13-6-4-8-15(10-13)19(21)22/h3-11,18H,1-2H3,(H,17,20).
What are the key properties of N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide?
N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide has a molecular weight of 363.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 13321986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).