2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline

C19H23N3O6S — CID 71903822

IUPAC2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
SMILESCOc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H23N3O6S/c1-27-14-6-8-17(19(12-14)28-2)20-16-9-7-15(13-18(16)22(23)24)29(25,26)21-10-4-3-5-11-21/h6-9,12-13,20H,3-5,10-11H2,1-2H3
InChIKeyHBPWOSNPPPSTMI-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.53
Rot. Bonds7

About 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline

2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline (PubChem CID 71903822) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
PubChem CID71903822
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
SMILESCOc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H23N3O6S/c1-27-14-6-8-17(19(12-14)28-2)20-16-9-7-15(13-18(16)22(23)24)29(25,26)21-10-4-3-5-11-21/h6-9,12-13,20H,3-5,10-11H2,1-2H3
InChIKeyHBPWOSNPPPSTMI-UHFFFAOYSA-N
XLogP3.53
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.53
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'}

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Related Compounds

N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
(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
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
CID 3893577
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline?
The IUPAC name of 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline (CID 71903822) is 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline.
What is the SMILES notation for 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline?
The canonical SMILES for 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline is COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline?
The InChIKey is HBPWOSNPPPSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-27-14-6-8-17(19(12-14)28-2)20-16-9-7-15(13-18(16)22(23)24)29(25,26)21-10-4-3-5-11-21/h6-9,12-13,20H,3-5,10-11H2,1-2H3.
What are the key properties of 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline?
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline has a molecular weight of 421.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline is sourced from PubChem (CID 71903822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).