N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide

C18H18FN3O5S — CID 18267838

IUPACN-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H18FN3O5S/c19-16-9-6-14(22(24)25)12-17(16)20-18(23)13-4-7-15(8-5-13)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23)
InChIKeyJYGWDMQHTJWMLD-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.16
Rot. Bonds5

About N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide

N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 18267838) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID18267838
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC NameN-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H18FN3O5S/c19-16-9-6-14(22(24)25)12-17(16)20-18(23)13-4-7-15(8-5-13)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23)
InChIKeyJYGWDMQHTJWMLD-UHFFFAOYSA-N
XLogP3.16
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
4-(azepan-1-ylsulfonyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 8759383
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-(2-fluoro-5-nitrophenyl)-5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzamide
CID 55363320
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-4-nitrobenzamide
CID 4820711
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
4-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549411
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
4-fluoro-N-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 18893490
N-(2-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4810789

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide (CID 18267838) is N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JYGWDMQHTJWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c19-16-9-6-14(22(24)25)12-17(16)20-18(23)13-4-7-15(8-5-13)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide?
N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 407.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 18267838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).