4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline

C22H23N5O5S — CID 31980675

IUPAC4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Nc1cccc(Oc2cnccn2)c1
InChIInChI=1S/C22H23N5O5S/c28-27(29)21-15-19(33(30,31)26-12-3-1-2-4-13-26)8-9-20(21)25-17-6-5-7-18(14-17)32-22-16-23-10-11-24-22/h5-11,14-16,25H,1-4,12-13H2
InChIKeyOSGWAVJBCYIGOX-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.49
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline

4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline (PubChem CID 31980675) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline
PubChem CID31980675
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Nc1cccc(Oc2cnccn2)c1
InChIInChI=1S/C22H23N5O5S/c28-27(29)21-15-19(33(30,31)26-12-3-1-2-4-13-26)8-9-20(21)25-17-6-5-7-18(14-17)32-22-16-23-10-11-24-22/h5-11,14-16,25H,1-4,12-13H2
InChIKeyOSGWAVJBCYIGOX-UHFFFAOYSA-N
XLogP4.49
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.49
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

N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1H-indazol-5-amine
CID 40709731
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline (CID 31980675) is 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Nc1cccc(Oc2cnccn2)c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline?
The InChIKey is OSGWAVJBCYIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-27(29)21-15-19(33(30,31)26-12-3-1-2-4-13-26)8-9-20(21)25-17-6-5-7-18(14-17)32-22-16-23-10-11-24-22/h5-11,14-16,25H,1-4,12-13H2.
What are the key properties of 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline?
4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline has a molecular weight of 469.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-2-nitro-N-(3-pyrazin-2-yloxyphenyl)aniline is sourced from PubChem (CID 31980675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).