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

C16H19FN4O4S — CID 133411459

IUPAC4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H19FN4O4S/c1-20(2)10-12-4-3-11(7-14(12)17)9-19-15-6-5-13(26(18,24)25)8-16(15)21(22)23/h3-8,19H,9-10H2,1-2H3,(H2,18,24,25)
InChIKeyRWKSUTXEZADHHT-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.06
Rot. Bonds7

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

4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133411459) has the molecular formula C16H19FN4O4S and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
PubChem CID133411459
Molecular FormulaC16H19FN4O4S
Molecular Weight382.42 g/mol
Exact Mass382.11
IUPAC Name4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H19FN4O4S/c1-20(2)10-12-4-3-11(7-14(12)17)9-19-15-6-5-13(26(18,24)25)8-16(15)21(22)23/h3-8,19H,9-10H2,1-2H3,(H2,18,24,25)
InChIKeyRWKSUTXEZADHHT-UHFFFAOYSA-N
XLogP2.06
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
CID 133411413
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55347014
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
CID 177043028

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide (CID 133411459) is 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide is CN(C)Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is RWKSUTXEZADHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4S/c1-20(2)10-12-4-3-11(7-14(12)17)9-19-15-6-5-13(26(18,24)25)8-16(15)21(22)23/h3-8,19H,9-10H2,1-2H3,(H2,18,24,25).
What are the key properties of 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide?
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 382.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133411459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).