2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C19H22BrN3O3S — CID 4781777

IUPAC2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CNc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22BrN3O3S/c20-15-5-4-6-17(13-15)21-14-19(24)22-16-7-9-18(10-8-16)27(25,26)23-11-2-1-3-12-23/h4-10,13,21H,1-3,11-12,14H2,(H,22,24)
InChIKeyOTVGGDROZRKNIV-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.67
Rot. Bonds6

About 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4781777) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4781777
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CNc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22BrN3O3S/c20-15-5-4-6-17(13-15)21-14-19(24)22-16-7-9-18(10-8-16)27(25,26)23-11-2-1-3-12-23/h4-10,13,21H,1-3,11-12,14H2,(H,22,24)
InChIKeyOTVGGDROZRKNIV-UHFFFAOYSA-N
XLogP3.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 4781777) is 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CNc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OTVGGDROZRKNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c20-15-5-4-6-17(13-15)21-14-19(24)22-16-7-9-18(10-8-16)27(25,26)23-11-2-1-3-12-23/h4-10,13,21H,1-3,11-12,14H2,(H,22,24).
What are the key properties of 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 452.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4781777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).