4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide

C18H30N4O4S — CID 42941754

IUPAC4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC(CC)C(CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C18H30N4O4S/c1-4-14(5-2)18(21-10-6-7-11-21)13-20-16-9-8-15(27(25,26)19-3)12-17(16)22(23)24/h8-9,12,14,18-20H,4-7,10-11,13H2,1-3H3
InChIKeyIASCOGXKWGFMLP-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.82
Rot. Bonds10

About 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide

4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 42941754) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID42941754
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC(CC)C(CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C18H30N4O4S/c1-4-14(5-2)18(21-10-6-7-11-21)13-20-16-9-8-15(27(25,26)19-3)12-17(16)22(23)24/h8-9,12,14,18-20H,4-7,10-11,13H2,1-3H3
InChIKeyIASCOGXKWGFMLP-UHFFFAOYSA-N
XLogP2.82
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.82
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-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
CID 133389235
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide (CID 42941754) is 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide is CCC(CC)C(CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is IASCOGXKWGFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-4-14(5-2)18(21-10-6-7-11-21)13-20-16-9-8-15(27(25,26)19-3)12-17(16)22(23)24/h8-9,12,14,18-20H,4-7,10-11,13H2,1-3H3.
What are the key properties of 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42941754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).