3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide

C22H28BrN3O4S — CID 25102500

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1
InChIInChI=1S/C22H28BrN3O4S/c1-30-19-8-4-17(5-9-19)21(26-14-2-3-15-26)16-24-22(27)12-13-25-31(28,29)20-10-6-18(23)7-11-20/h4-11,21,25H,2-3,12-16H2,1H3,(H,24,27)
InChIKeyPAIIHBQTFHVKNR-UHFFFAOYSA-N
MW510.45 g/mol
LogP3.08
Rot. Bonds10

About 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide (PubChem CID 25102500) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
PubChem CID25102500
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1
InChIInChI=1S/C22H28BrN3O4S/c1-30-19-8-4-17(5-9-19)21(26-14-2-3-15-26)16-24-22(27)12-13-25-31(28,29)20-10-6-18(23)7-11-20/h4-11,21,25H,2-3,12-16H2,1H3,(H,24,27)
InChIKeyPAIIHBQTFHVKNR-UHFFFAOYSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide (CID 25102500) is 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide is COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
The InChIKey is PAIIHBQTFHVKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-30-19-8-4-17(5-9-19)21(26-14-2-3-15-26)16-24-22(27)12-13-25-31(28,29)20-10-6-18(23)7-11-20/h4-11,21,25H,2-3,12-16H2,1H3,(H,24,27).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide has a molecular weight of 510.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide is sourced from PubChem (CID 25102500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).