4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide

C18H24N4O4S — CID 26472281

IUPAC4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCN(c1ccc(Nc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C18H24N4O4S/c1-5-21(13(2)3)15-8-6-14(7-9-15)20-17-11-10-16(27(25,26)19-4)12-18(17)22(23)24/h6-13,19-20H,5H2,1-4H3
InChIKeyKGZKEURPSJMEPP-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.48
Rot. Bonds8

About 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide

4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 26472281) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID26472281
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCN(c1ccc(Nc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C18H24N4O4S/c1-5-21(13(2)3)15-8-6-14(7-9-15)20-17-11-10-16(27(25,26)19-4)12-18(17)22(23)24/h6-13,19-20H,5H2,1-4H3
InChIKeyKGZKEURPSJMEPP-UHFFFAOYSA-N
XLogP3.48
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.48
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-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 133327303
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
CID 25326340
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 30790767
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide (CID 26472281) is 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide is CCN(c1ccc(Nc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is KGZKEURPSJMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-5-21(13(2)3)15-8-6-14(7-9-15)20-17-11-10-16(27(25,26)19-4)12-18(17)22(23)24/h6-13,19-20H,5H2,1-4H3.
What are the key properties of 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide?
4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26472281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).