5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide

About 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide

5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide (PubChem CID 59056904) has the molecular formula C23H26BrCl2N5O6S3 and a molecular weight of 715.50 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name	5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
PubChem CID	59056904
Molecular Formula	C23H26BrCl2N5O6S3
Molecular Weight	715.50 g/mol
Exact Mass	712.96
IUPAC Name	5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
SMILES	O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1cnc(Cl)c(Br)c1
InChI	InChI=1S/C23H26BrCl2N5O6S3/c24-18-11-17(13-27-22(18)26)40(36,37)28-12-15-3-1-9-31(15)21(32)14-30-8-2-4-19(23(30)33)29-39(34,35)10-7-16-5-6-20(25)38-16/h5-7,10-11,13,15,19,28-29H,1-4,8-9,12,14H2/b10-7+/t15-,19+/m1/s1
InChIKey	RLSWAIMSVBBSTE-GAVBFIELSA-N
XLogP	3.06
TPSA	145.85 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?

The IUPAC name of 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide (CID 59056904) is 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide.

What is the SMILES notation for 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?

The canonical SMILES for 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide is O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1cnc(Cl)c(Br)c1.

What is the InChIKey of 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?

The InChIKey is RLSWAIMSVBBSTE-GAVBFIELSA-N. The full InChI is InChI=1S/C23H26BrCl2N5O6S3/c24-18-11-17(13-27-22(18)26)40(36,37)28-12-15-3-1-9-31(15)21(32)14-30-8-2-4-19(23(30)33)29-39(34,35)10-7-16-5-6-20(25)38-16/h5-7,10-11,13,15,19,28-29H,1-4,8-9,12,14H2/b10-7+/t15-,19+/m1/s1.

What are the key properties of 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide?

5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 715.50 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 59056904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).