2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide

C20H26N4O4S2 — CID 141287900

IUPAC2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H](CCN2CCCC2)CSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4S2/c21-30(27,28)20-9-8-16(14-19(20)24(25)26)22-17(10-13-23-11-4-5-12-23)15-29-18-6-2-1-3-7-18/h1-3,6-9,14,17,22H,4-5,10-13,15H2,(H2,21,27,28)/t17-/m1/s1
InChIKeyWBLDTZMQZQWDAC-QGZVFWFLSA-N
MW450.59 g/mol
LogP3.30
Rot. Bonds10

About 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide

2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide (PubChem CID 141287900) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
PubChem CID141287900
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC Name2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H](CCN2CCCC2)CSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4S2/c21-30(27,28)20-9-8-16(14-19(20)24(25)26)22-17(10-13-23-11-4-5-12-23)15-29-18-6-2-1-3-7-18/h1-3,6-9,14,17,22H,4-5,10-13,15H2,(H2,21,27,28)/t17-/m1/s1
InChIKeyWBLDTZMQZQWDAC-QGZVFWFLSA-N
XLogP3.30
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
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'}

Analyze 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734
2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68732956
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
2-cyano-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
CID 141287905
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
CID 146233360
N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide
CID 90912674
3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 167702336
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 67069667

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide (CID 141287900) is 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@H](CCN2CCCC2)CSc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide?
The InChIKey is WBLDTZMQZQWDAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c21-30(27,28)20-9-8-16(14-19(20)24(25)26)22-17(10-13-23-11-4-5-12-23)15-29-18-6-2-1-3-7-18/h1-3,6-9,14,17,22H,4-5,10-13,15H2,(H2,21,27,28)/t17-/m1/s1.
What are the key properties of 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide?
2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide has a molecular weight of 450.59 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141287900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).