N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline

C14H21N3O4S — CID 4848792

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCCN1CCCC1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-3-16-8-4-5-11(16)10-15-13-7-6-12(22(2,20)21)9-14(13)17(18)19/h6-7,9,11,15H,3-5,8,10H2,1-2H3
InChIKeyDTDNYDJECIOMLL-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.89
Rot. Bonds6

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 4848792) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID4848792
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCCN1CCCC1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-3-16-8-4-5-11(16)10-15-13-7-6-12(22(2,20)21)9-14(13)17(18)19/h6-7,9,11,15H,3-5,8,10H2,1-2H3
InChIKeyDTDNYDJECIOMLL-UHFFFAOYSA-N
XLogP1.89
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

Nitralin
CID 20848
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
Oryzalin metabolite OR-4
CID 139594459
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4781044
4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 4782409
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
Wnk1-IN-1
CID 15998580

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline (CID 4848792) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline is CCN1CCCC1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is DTDNYDJECIOMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-16-8-4-5-11(16)10-15-13-7-6-12(22(2,20)21)9-14(13)17(18)19/h6-7,9,11,15H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 327.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 4848792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).