2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide

C27H29FN4O4S2 — CID 57099050

IUPAC2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(N(S)C(=O)NCC(c2ccccc2)S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F
InChIInChI=1S/C27H29FN4O4S2/c28-24-12-6-5-11-23(24)26(33)30-21-13-15-22(16-14-21)32(37)27(34)29-19-25(20-9-3-1-4-10-20)38(35,36)31-17-7-2-8-18-31/h1,3-6,9-16,25,37H,2,7-8,17-19H2,(H,29,34)(H,30,33)
InChIKeyQSBHDNJWGQFXBA-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.00
Rot. Bonds8

About 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide

2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide (PubChem CID 57099050) has the molecular formula C27H29FN4O4S2 and a molecular weight of 556.69 g/mol. Its IUPAC name is 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide
PubChem CID57099050
Molecular FormulaC27H29FN4O4S2
Molecular Weight556.69 g/mol
Exact Mass556.16
IUPAC Name2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(N(S)C(=O)NCC(c2ccccc2)S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F
InChIInChI=1S/C27H29FN4O4S2/c28-24-12-6-5-11-23(24)26(33)30-21-13-15-22(16-14-21)32(37)27(34)29-19-25(20-9-3-1-4-10-20)38(35,36)31-17-7-2-8-18-31/h1,3-6,9-16,25,37H,2,7-8,17-19H2,(H,29,34)(H,30,33)
InChIKeyQSBHDNJWGQFXBA-UHFFFAOYSA-N
XLogP5.00
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57121993
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
CID 57213198
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-fluoro-N-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18893328
2-(2-methoxyethylsulfanyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3158240

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide (CID 57099050) is 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide is O=C(Nc1ccc(N(S)C(=O)NCC(c2ccccc2)S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide?
The InChIKey is QSBHDNJWGQFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S2/c28-24-12-6-5-11-23(24)26(33)30-21-13-15-22(16-14-21)32(37)27(34)29-19-25(20-9-3-1-4-10-20)38(35,36)31-17-7-2-8-18-31/h1,3-6,9-16,25,37H,2,7-8,17-19H2,(H,29,34)(H,30,33).
What are the key properties of 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide?
2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide has a molecular weight of 556.69 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide is sourced from PubChem (CID 57099050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).