4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline

C16H18N4O4S — CID 51160226

IUPAC4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H18N4O4S/c21-20(22)14-5-6-15(18-12-13-4-3-7-17-11-13)16(10-14)25(23,24)19-8-1-2-9-19/h3-7,10-11,18H,1-2,8-9,12H2
InChIKeyJVWICVWJPUEIOG-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.39
Rot. Bonds6

About 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline

4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 51160226) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID51160226
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H18N4O4S/c21-20(22)14-5-6-15(18-12-13-4-3-7-17-11-13)16(10-14)25(23,24)19-8-1-2-9-19/h3-7,10-11,18H,1-2,8-9,12H2
InChIKeyJVWICVWJPUEIOG-UHFFFAOYSA-N
XLogP2.39
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.39
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

N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one
CID 55680811
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
2-[2-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 22304531
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline (CID 51160226) is 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is JVWICVWJPUEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-20(22)14-5-6-15(18-12-13-4-3-7-17-11-13)16(10-14)25(23,24)19-8-1-2-9-19/h3-7,10-11,18H,1-2,8-9,12H2.
What are the key properties of 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 362.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 51160226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).