N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide

C16H18ClN3O4S — CID 2883672

IUPACN-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H18ClN3O4S/c17-14-7-8-15(16(11-14)20(21)22)18-9-4-10-19-25(23,24)12-13-5-2-1-3-6-13/h1-3,5-8,11,18-19H,4,9-10,12H2
InChIKeyHZLGFCNVBZHXJG-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.17
Rot. Bonds9

About N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide

N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide (PubChem CID 2883672) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
PubChem CID2883672
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC NameN-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H18ClN3O4S/c17-14-7-8-15(16(11-14)20(21)22)18-9-4-10-19-25(23,24)12-13-5-2-1-3-6-13/h1-3,5-8,11,18-19H,4,9-10,12H2
InChIKeyHZLGFCNVBZHXJG-UHFFFAOYSA-N
XLogP3.17
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
CID 2952575
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
1-benzylsulfonylsulfanyl-4-chloro-2-nitrobenzene
CID 101079208
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide (CID 2883672) is N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1NCCCNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide?
The InChIKey is HZLGFCNVBZHXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c17-14-7-8-15(16(11-14)20(21)22)18-9-4-10-19-25(23,24)12-13-5-2-1-3-6-13/h1-3,5-8,11,18-19H,4,9-10,12H2.
What are the key properties of N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide?
N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide has a molecular weight of 383.86 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 2883672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).