N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide

C17H18ClN3O4S — CID 3812486

IUPACN'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide
SMILESCCN(CC)C(=NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H18ClN3O4S/c1-3-20(4-2)17(13-8-6-5-7-9-13)19-26(24,25)14-10-11-15(18)16(12-14)21(22)23/h5-12H,3-4H2,1-2H3
InChIKeyBWCDMKKAJYQDFB-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.73
Rot. Bonds6

About N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide

N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide (PubChem CID 3812486) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide
PubChem CID3812486
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC NameN'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide
SMILESCCN(CC)C(=NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H18ClN3O4S/c1-3-20(4-2)17(13-8-6-5-7-9-13)19-26(24,25)14-10-11-15(18)16(12-14)21(22)23/h5-12H,3-4H2,1-2H3
InChIKeyBWCDMKKAJYQDFB-UHFFFAOYSA-N
XLogP3.73
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-(4-Nitrophenylethyl)piperidylidene-2-(4-chlorophenyl)sulfonamide
CID 73012784
(E)-4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide
CID 13373555
(NZ)-4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
CID 9634011
2-chloro-N-[(1Z)-morpholin-4-yl(phenyl)methylene]-5-nitrobenzenesulfonamide
CID 46499975
2-chloro-N-[morpholin-4-yl(phenyl)methylidene]-5-nitrobenzenesulfonamide
CID 3477234
4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
CID 3746269
4-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 4827246
4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide
CID 57501076
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 8349021
4-chloro-N-methyl-3-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 8349753
4-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 8351057
1-(4-Chloro-3-nitrophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 8406145

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide?
The IUPAC name of N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide (CID 3812486) is N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide.
What is the SMILES notation for N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide?
The canonical SMILES for N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide is CCN(CC)C(=NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide?
The InChIKey is BWCDMKKAJYQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-3-20(4-2)17(13-8-6-5-7-9-13)19-26(24,25)14-10-11-15(18)16(12-14)21(22)23/h5-12H,3-4H2,1-2H3.
What are the key properties of N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide?
N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide has a molecular weight of 395.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide is sourced from PubChem (CID 3812486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).