N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C21H27N3O6S — CID 3878398

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O6S/c1-22(13-10-16-6-9-20(29-2)21(14-16)30-3)18-8-7-17(15-19(18)24(25)26)31(27,28)23-11-4-5-12-23/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyAPDYFAAMAXXIBS-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 3878398) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID3878398
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O6S/c1-22(13-10-16-6-9-20(29-2)21(14-16)30-3)18-8-7-17(15-19(18)24(25)26)31(27,28)23-11-4-5-12-23/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyAPDYFAAMAXXIBS-UHFFFAOYSA-N
XLogP3.08
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 3341221
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4841230
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4841451
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 16277962
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 16305013
Methyl-[4-(4-methylpiperazino)sulfonyl-2-nitro-phenyl]-veratryl-amine
CID 16306739
2-(3,4-Dimethoxyphenyl)-3-({3-nitrophenyl}sulfonyl)-1,3-thiazolidine
CID 3123277
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 1129577
N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(1-pyrrolidinylsulfonyl)aniline
CID 4442236
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8471912
({4-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-3-nitrophenyl}sulf onyl)[3-(dimethylamino)propyl]amine
CID 16273646
1-(4-methoxyphenyl)-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 16303810

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 3878398) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is APDYFAAMAXXIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-22(13-10-16-6-9-20(29-2)21(14-16)30-3)18-8-7-17(15-19(18)24(25)26)31(27,28)23-11-4-5-12-23/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 449.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 3878398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).