3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline

C14H13BrN2O4S — CID 19605486

IUPAC3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
SMILESCN(C)c1cc(Br)cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13BrN2O4S/c1-16(2)12-7-10(15)8-14(9-12)22(20,21)13-5-3-11(4-6-13)17(18)19/h3-9H,1-2H3
InChIKeyKQYBJDJNKVPFLU-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.26
Rot. Bonds4

About 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline

3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline (PubChem CID 19605486) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline.

Molecular Properties

Compound Name3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
PubChem CID19605486
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC Name3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
SMILESCN(C)c1cc(Br)cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13BrN2O4S/c1-16(2)12-7-10(15)8-14(9-12)22(20,21)13-5-3-11(4-6-13)17(18)19/h3-9H,1-2H3
InChIKeyKQYBJDJNKVPFLU-UHFFFAOYSA-N
XLogP3.26
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.26
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

4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 67344607
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
3,5-dibromo-N-methyl-N-(4-nitrophenyl)benzamide
CID 103910103
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N-ethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]carbamate
CID 57356034
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline
CID 19912926
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline?
The IUPAC name of 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline (CID 19605486) is 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline.
What is the SMILES notation for 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline?
The canonical SMILES for 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline is CN(C)c1cc(Br)cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline?
The InChIKey is KQYBJDJNKVPFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c1-16(2)12-7-10(15)8-14(9-12)22(20,21)13-5-3-11(4-6-13)17(18)19/h3-9H,1-2H3.
What are the key properties of 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline?
3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline has a molecular weight of 385.24 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline is sourced from PubChem (CID 19605486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).