N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide

C20H28N4O4S — CID 78825367

IUPACN,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O4S/c1-4-13-21-18-12-11-17(29(27,28)23(5-2)6-3)14-19(18)22-15-16-9-7-8-10-20(16)24(25)26/h7-12,14,21-22H,4-6,13,15H2,1-3H3
InChIKeyQBBPQCQPKMPXPS-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.06
Rot. Bonds11

About N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide

N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide (PubChem CID 78825367) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
PubChem CID78825367
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O4S/c1-4-13-21-18-12-11-17(29(27,28)23(5-2)6-3)14-19(18)22-15-16-9-7-8-10-20(16)24(25)26/h7-12,14,21-22H,4-6,13,15H2,1-3H3
InChIKeyQBBPQCQPKMPXPS-UHFFFAOYSA-N
XLogP4.06
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.06
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

N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-(2-nitrophenyl)acetamide
CID 42996302
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
CID 154749719
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962896
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962374
(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901653
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide (CID 78825367) is N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide is CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide?
The InChIKey is QBBPQCQPKMPXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-13-21-18-12-11-17(29(27,28)23(5-2)6-3)14-19(18)22-15-16-9-7-8-10-20(16)24(25)26/h7-12,14,21-22H,4-6,13,15H2,1-3H3.
What are the key properties of N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide?
N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide is sourced from PubChem (CID 78825367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).