N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide

C20H28N4O4S2 — CID 55346965

IUPACN,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC(c2cccs2)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O4S2/c1-3-23(4-2)30(27,28)16-9-10-17(18(14-16)24(25)26)21-15-19(20-8-7-13-29-20)22-11-5-6-12-22/h7-10,13-14,19,21H,3-6,11-12,15H2,1-2H3
InChIKeyNWYUYDLBYHQZBB-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.94
Rot. Bonds10

About N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide

N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide (PubChem CID 55346965) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
PubChem CID55346965
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC NameN,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC(c2cccs2)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O4S2/c1-3-23(4-2)30(27,28)16-9-10-17(18(14-16)24(25)26)21-15-19(20-8-7-13-29-20)22-11-5-6-12-22/h7-10,13-14,19,21H,3-6,11-12,15H2,1-2H3
InChIKeyNWYUYDLBYHQZBB-UHFFFAOYSA-N
XLogP3.94
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 18285810
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
CID 97099523
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide (CID 55346965) is N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCC(c2cccs2)N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide?
The InChIKey is NWYUYDLBYHQZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-3-23(4-2)30(27,28)16-9-10-17(18(14-16)24(25)26)21-15-19(20-8-7-13-29-20)22-11-5-6-12-22/h7-10,13-14,19,21H,3-6,11-12,15H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide?
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide is sourced from PubChem (CID 55346965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).