N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C20H25N3O4S — CID 9109227

IUPACN-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCC[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-18(16-8-6-15(2)7-9-16)21-19-11-10-17(14-20(19)23(24)25)28(26,27)22-12-4-5-13-22/h6-11,14,18,21H,3-5,12-13H2,1-2H3/t18-/m1/s1
InChIKeyABIXBRHVJBSGPN-GOSISDBHSA-N
MW403.50 g/mol
LogP4.25
Rot. Bonds7

About N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9109227) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9109227
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCC[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-18(16-8-6-15(2)7-9-16)21-19-11-10-17(14-20(19)23(24)25)28(26,27)22-12-4-5-13-22/h6-11,14,18,21H,3-5,12-13H2,1-2H3/t18-/m1/s1
InChIKeyABIXBRHVJBSGPN-GOSISDBHSA-N
XLogP4.25
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 9109227) is N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is CC[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is ABIXBRHVJBSGPN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-18(16-8-6-15(2)7-9-16)21-19-11-10-17(14-20(19)23(24)25)28(26,27)22-12-4-5-13-22/h6-11,14,18,21H,3-5,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 403.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9109227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).