N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

C18H21N3O5S — CID 7995764

IUPACN-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCOc1cccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5S/c1-26-15-7-5-6-14(12-15)19-17-9-8-16(13-18(17)21(22)23)27(24,25)20-10-3-2-4-11-20/h5-9,12-13,19H,2-4,10-11H2,1H3
InChIKeyUBDGBQOLTJGDQB-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.52
Rot. Bonds6

About N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 7995764) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID7995764
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCOc1cccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5S/c1-26-15-7-5-6-14(12-15)19-17-9-8-16(13-18(17)21(22)23)27(24,25)20-10-3-2-4-11-20/h5-9,12-13,19H,2-4,10-11H2,1H3
InChIKeyUBDGBQOLTJGDQB-UHFFFAOYSA-N
XLogP3.52
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.52
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

2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline
CID 31980675
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1H-indazol-5-amine
CID 40709731

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 7995764) is N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is COc1cccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is UBDGBQOLTJGDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-15-7-5-6-14(12-15)19-17-9-8-16(13-18(17)21(22)23)27(24,25)20-10-3-2-4-11-20/h5-9,12-13,19H,2-4,10-11H2,1H3.
What are the key properties of N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 391.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 7995764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).