3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide

C13H19ClN2O4S — CID 107858848

IUPAC3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN2O4S/c1-10(8-14)9-21(19,20)15(3)11(2)12-5-4-6-13(7-12)16(17)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyQRUDDGDIOGRLJY-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.79
Rot. Bonds7

About 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide

3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide (PubChem CID 107858848) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
PubChem CID107858848
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN2O4S/c1-10(8-14)9-21(19,20)15(3)11(2)12-5-4-6-13(7-12)16(17)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyQRUDDGDIOGRLJY-UHFFFAOYSA-N
XLogP2.79
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide
CID 43053810
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525717
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-chloro-N,2-dimethyl-N-[(2-nitrophenyl)methyl]propane-1-sulfonamide
CID 79585651
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide (CID 107858848) is 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide?
The InChIKey is QRUDDGDIOGRLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-10(8-14)9-21(19,20)15(3)11(2)12-5-4-6-13(7-12)16(17)18/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide?
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide has a molecular weight of 334.83 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 107858848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).