N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide

C11H16ClN3O4S — CID 23506828

IUPACN-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide
SMILESCN(C)CCN(c1ccc([N+](=O)[O-])cc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H16ClN3O4S/c1-13(2)6-7-14(20(3,18)19)11-5-4-9(15(16)17)8-10(11)12/h4-5,8H,6-7H2,1-3H3
InChIKeyWTJVPDKQZPBBON-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.58
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide

N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide (PubChem CID 23506828) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide
PubChem CID23506828
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC NameN-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide
SMILESCN(C)CCN(c1ccc([N+](=O)[O-])cc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H16ClN3O4S/c1-13(2)6-7-14(20(3,18)19)11-5-4-9(15(16)17)8-10(11)12/h4-5,8H,6-7H2,1-3H3
InChIKeyWTJVPDKQZPBBON-UHFFFAOYSA-N
XLogP1.58
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.58
H-Bond Donors ≤ 50
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-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)methanesulfonamide
CID 22668565
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899
N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
CID 133439166
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
N-(2,4-diaminophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide
CID 23506818
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
2-chloro-1-(dimethylsulfamoylamino)-4-nitrobenzene
CID 3515544

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide (CID 23506828) is N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide is CN(C)CCN(c1ccc([N+](=O)[O-])cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide?
The InChIKey is WTJVPDKQZPBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S/c1-13(2)6-7-14(20(3,18)19)11-5-4-9(15(16)17)8-10(11)12/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide?
N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 23506828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).