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

C36H34Cl3F2N7O12S2 — CID 158625752

IUPAC4-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
SMILESNc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCC(O)CC1.O=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C18H16Cl2FN3O6S.C18H18ClFN4O6S/c19-13-9-11(1-2-14(13)21)22-18(26)10-7-15(24(27)28)17(20)16(8-10)31(29,30)23-5-3-12(25)4-6-23;19-13-9-11(1-2-14(13)20)22-18(26)10-7-15(24(27)28)17(21)16(8-10)31(29,30)23-5-3-12(25)4-6-23/h1-2,7-9,12,25H,3-6H2,(H,22,26);1-2,7-9,12,25H,3-6,21H2,(H,22,26)
InChIKeyHYOOQYVPJQJLQG-UHFFFAOYSA-N
MW965.19 g/mol
LogP5.81
Rot. Bonds10

About 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

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 (PubChem CID 158625752) has the molecular formula C36H34Cl3F2N7O12S2 and a molecular weight of 965.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158625752
Molecular FormulaC36H34Cl3F2N7O12S2
Molecular Weight965.19 g/mol
Exact Mass963.07
IUPAC Name4-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
SMILESNc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCC(O)CC1.O=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C18H16Cl2FN3O6S.C18H18ClFN4O6S/c19-13-9-11(1-2-14(13)21)22-18(26)10-7-15(24(27)28)17(20)16(8-10)31(29,30)23-5-3-12(25)4-6-23;19-13-9-11(1-2-14(13)20)22-18(26)10-7-15(24(27)28)17(21)16(8-10)31(29,30)23-5-3-12(25)4-6-23/h1-2,7-9,12,25H,3-6H2,(H,22,26);1-2,7-9,12,25H,3-6,21H2,(H,22,26)
InChIKeyHYOOQYVPJQJLQG-UHFFFAOYSA-N
XLogP5.81
TPSA285.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.19
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 162644771
4-amino-N-(3-chloro-4-fluorophenyl)-3,5-difluorobenzamide
CID 63187581
4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26696937
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCC(O)CC1.O=C(Nc1ccc(F)c(Cl)c1)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCC(O)CC2)c1.
What is the InChIKey of 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?
The InChIKey is HYOOQYVPJQJLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O6S.C18H18ClFN4O6S/c19-13-9-11(1-2-14(13)21)22-18(26)10-7-15(24(27)28)17(20)16(8-10)31(29,30)23-5-3-12(25)4-6-23;19-13-9-11(1-2-14(13)20)22-18(26)10-7-15(24(27)28)17(21)16(8-10)31(29,30)23-5-3-12(25)4-6-23/h1-2,7-9,12,25H,3-6H2,(H,22,26);1-2,7-9,12,25H,3-6,21H2,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 965.19 g/mol, XLogP of 5.81, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158625752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).