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

C15H16ClN3O4S — CID 2848176

IUPACN-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O4S/c16-14-10-13(19(20)21)6-7-15(14)17-8-9-18-24(22,23)11-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11H2
InChIKeyIFULSZZVFFZUKM-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.78
Rot. Bonds8

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

N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide (PubChem CID 2848176) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
PubChem CID2848176
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC NameN-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O4S/c16-14-10-13(19(20)21)6-7-15(14)17-8-9-18-24(22,23)11-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11H2
InChIKeyIFULSZZVFFZUKM-UHFFFAOYSA-N
XLogP2.78
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.78
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-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 2883672
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505446
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide (CID 2848176) is N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide is O=[N+]([O-])c1ccc(NCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide?
The InChIKey is IFULSZZVFFZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c16-14-10-13(19(20)21)6-7-15(14)17-8-9-18-24(22,23)11-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11H2.
What are the key properties of N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide?
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide has a molecular weight of 369.83 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 2848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).