3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline

C19H23N3O7S — CID 18777948

IUPAC3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
SMILESCOc1cc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C19H23N3O7S/c1-27-17-10-13(11-18(28-2)19(17)29-3)20-15-7-6-14(12-16(15)22(23)24)30(25,26)21-8-4-5-9-21/h6-7,10-12,20H,4-5,8-9H2,1-3H3
InChIKeyWKQAQZZIIBPQOA-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.15
Rot. Bonds8

About 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline

3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline (PubChem CID 18777948) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
PubChem CID18777948
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
SMILESCOc1cc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C19H23N3O7S/c1-27-17-10-13(11-18(28-2)19(17)29-3)20-15-7-6-14(12-16(15)22(23)24)30(25,26)21-8-4-5-9-21/h6-7,10-12,20H,4-5,8-9H2,1-3H3
InChIKeyWKQAQZZIIBPQOA-UHFFFAOYSA-N
XLogP3.15
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
2-[4-(2-nitro-4-piperidin-1-ylsulfonylanilino)phenyl]acetamide
CID 46405187
1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one
CID 154759175
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline (CID 18777948) is 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline is COc1cc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline?
The InChIKey is WKQAQZZIIBPQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-27-17-10-13(11-18(28-2)19(17)29-3)20-15-7-6-14(12-16(15)22(23)24)30(25,26)21-8-4-5-9-21/h6-7,10-12,20H,4-5,8-9H2,1-3H3.
What are the key properties of 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline?
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline has a molecular weight of 437.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline is sourced from PubChem (CID 18777948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).