N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide

C17H21FN4O4S — CID 9250673

IUPACN-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H21FN4O4S/c1-12-4-6-15(14(18)10-12)20-16-7-5-13(11-17(16)22(23)24)27(25,26)19-8-9-21(2)3/h4-7,10-11,19-20H,8-9H2,1-3H3
InChIKeyNIYVKECFYQKJIE-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.63
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide (PubChem CID 9250673) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
PubChem CID9250673
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H21FN4O4S/c1-12-4-6-15(14(18)10-12)20-16-7-5-13(11-17(16)22(23)24)27(25,26)19-8-9-21(2)3/h4-7,10-11,19-20H,8-9H2,1-3H3
InChIKeyNIYVKECFYQKJIE-UHFFFAOYSA-N
XLogP2.63
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.63
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

N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-(4-bromo-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
CID 9282303
N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
CID 55827432
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide (CID 9250673) is N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide is Cc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide?
The InChIKey is NIYVKECFYQKJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-12-4-6-15(14(18)10-12)20-16-7-5-13(11-17(16)22(23)24)27(25,26)19-8-9-21(2)3/h4-7,10-11,19-20H,8-9H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide has a molecular weight of 396.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9250673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).