4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide

C14H13ClFN3O4S — CID 133431124

IUPAC4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClFN3O4S/c1-18(8-9-2-4-11(15)12(16)6-9)13-5-3-10(24(17,22)23)7-14(13)19(20)21/h2-7H,8H2,1H3,(H2,17,22,23)
InChIKeyICYSQAPBABGQJB-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.67
Rot. Bonds5

About 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide

4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133431124) has the molecular formula C14H13ClFN3O4S and a molecular weight of 373.79 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
PubChem CID133431124
Molecular FormulaC14H13ClFN3O4S
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClFN3O4S/c1-18(8-9-2-4-11(15)12(16)6-9)13-5-3-10(24(17,22)23)7-14(13)19(20)21/h2-7H,8H2,1H3,(H2,17,22,23)
InChIKeyICYSQAPBABGQJB-UHFFFAOYSA-N
XLogP2.67
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 133307729
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (CID 133431124) is 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is CN(Cc1ccc(Cl)c(F)c1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is ICYSQAPBABGQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4S/c1-18(8-9-2-4-11(15)12(16)6-9)13-5-3-10(24(17,22)23)7-14(13)19(20)21/h2-7H,8H2,1H3,(H2,17,22,23).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 373.79 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133431124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).