N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide

C10H11Cl2FN2O4S — CID 115993134

IUPACN,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)N(CCCl)CCCl
InChIInChI=1S/C10H11Cl2FN2O4S/c11-4-6-14(7-5-12)20(18,19)9-3-1-2-8(13)10(9)15(16)17/h1-3H,4-7H2
InChIKeyKTUXWWTWQUAYGW-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.20
Rot. Bonds7

About N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide

N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 115993134) has the molecular formula C10H11Cl2FN2O4S and a molecular weight of 345.18 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID115993134
Molecular FormulaC10H11Cl2FN2O4S
Molecular Weight345.18 g/mol
Exact Mass343.98
IUPAC NameN,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)N(CCCl)CCCl
InChIInChI=1S/C10H11Cl2FN2O4S/c11-4-6-14(7-5-12)20(18,19)9-3-1-2-8(13)10(9)15(16)17/h1-3H,4-7H2
InChIKeyKTUXWWTWQUAYGW-UHFFFAOYSA-N
XLogP2.20
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.20
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

3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
N-benzyl-N-(2-chloroethyl)-2-fluorobenzenesulfonamide
CID 63396541
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
N-(4-chlorophenyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115584203

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 115993134) is N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is KTUXWWTWQUAYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2FN2O4S/c11-4-6-14(7-5-12)20(18,19)9-3-1-2-8(13)10(9)15(16)17/h1-3H,4-7H2.
What are the key properties of N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide?
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 345.18 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).