1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone

C16H23N3O5S — CID 60503058

IUPAC1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
SMILESCCCS(=O)(=O)N1CCC(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5S/c1-3-10-25(23,24)18-8-6-14(7-9-18)17-15-5-4-13(12(2)20)11-16(15)19(21)22/h4-5,11,14,17H,3,6-10H2,1-2H3
InChIKeyGQODAXVFAZROOE-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.41
Rot. Bonds7

About 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone

1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone (PubChem CID 60503058) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
PubChem CID60503058
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
SMILESCCCS(=O)(=O)N1CCC(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5S/c1-3-10-25(23,24)18-8-6-14(7-9-18)17-15-5-4-13(12(2)20)11-16(15)19(21)22/h4-5,11,14,17H,3,6-10H2,1-2H3
InChIKeyGQODAXVFAZROOE-UHFFFAOYSA-N
XLogP2.41
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.41
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-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 133456130
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone (CID 60503058) is 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone is CCCS(=O)(=O)N1CCC(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone?
The InChIKey is GQODAXVFAZROOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-3-10-25(23,24)18-8-6-14(7-9-18)17-15-5-4-13(12(2)20)11-16(15)19(21)22/h4-5,11,14,17H,3,6-10H2,1-2H3.
What are the key properties of 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone?
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone has a molecular weight of 369.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 60503058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).