2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide

C19H18ClFN4O4S — CID 162644771

IUPAC2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
SMILESN#Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(O)CC3)c(F)cc2N)ccc1Cl
InChIInChI=1S/C19H18ClFN4O4S/c20-15-2-1-12(7-11(15)10-22)24-19(27)14-8-18(16(21)9-17(14)23)30(28,29)25-5-3-13(26)4-6-25/h1-2,7-9,13,26H,3-6,23H2,(H,24,27)
InChIKeyKQEOULCCCCMIER-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.33
Rot. Bonds4

About 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide

2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide (PubChem CID 162644771) has the molecular formula C19H18ClFN4O4S and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
PubChem CID162644771
Molecular FormulaC19H18ClFN4O4S
Molecular Weight452.90 g/mol
Exact Mass452.07
IUPAC Name2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
SMILESN#Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(O)CC3)c(F)cc2N)ccc1Cl
InChIInChI=1S/C19H18ClFN4O4S/c20-15-2-1-12(7-11(15)10-22)24-19(27)14-8-18(16(21)9-17(14)23)30(28,29)25-5-3-13(26)4-6-25/h1-2,7-9,13,26H,3-6,23H2,(H,24,27)
InChIKeyKQEOULCCCCMIER-UHFFFAOYSA-N
XLogP2.33
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-chloro-3-cyanophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55480384
4-chloro-N-(3-cyano-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfonylbenzamide
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N-(4-chloro-3-cyanophenyl)-2-fluoro-5-methylbenzamide
CID 62510457
4-amino-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-nitrobenzamide;4-chloro-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-nitrobenzamide
CID 158625752
5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43255805
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
N-(4-chloro-3-cyanophenyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 55579596
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
N-(4-chloro-3-cyanophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 55480876
2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide
CID 2769249
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide (CID 162644771) is 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide is N#Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(O)CC3)c(F)cc2N)ccc1Cl.
What is the InChIKey of 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
The InChIKey is KQEOULCCCCMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O4S/c20-15-2-1-12(7-11(15)10-22)24-19(27)14-8-18(16(21)9-17(14)23)30(28,29)25-5-3-13(26)4-6-25/h1-2,7-9,13,26H,3-6,23H2,(H,24,27).
What are the key properties of 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide has a molecular weight of 452.90 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 162644771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).