N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C24H29N3O6S — CID 16572435

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C24H29N3O6S/c28-27(29)21-16-19(34(30,31)26-11-3-4-12-26)6-7-20(21)25-17-24(9-1-2-10-24)18-5-8-22-23(15-18)33-14-13-32-22/h5-8,15-16,25H,1-4,9-14,17H2
InChIKeyVCIMGLLGWOVUMD-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.07
Rot. Bonds7

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 16572435) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID16572435
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C24H29N3O6S/c28-27(29)21-16-19(34(30,31)26-11-3-4-12-26)6-7-20(21)25-17-24(9-1-2-10-24)18-5-8-22-23(15-18)33-14-13-32-22/h5-8,15-16,25H,1-4,9-14,17H2
InChIKeyVCIMGLLGWOVUMD-UHFFFAOYSA-N
XLogP4.07
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.07
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'}

Analyze N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27899280
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 133311481
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 16572435) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is VCIMGLLGWOVUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c28-27(29)21-16-19(34(30,31)26-11-3-4-12-26)6-7-20(21)25-17-24(9-1-2-10-24)18-5-8-22-23(15-18)33-14-13-32-22/h5-8,15-16,25H,1-4,9-14,17H2.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 487.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 16572435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).