6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide

C21H24BrN3O4S — CID 10458428

IUPAC6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O)N1CCCC1
InChIInChI=1S/C21H24BrN3O4S/c22-17-7-5-16-13-18(8-6-15(16)12-17)30(28,29)23-19-4-3-11-25(21(19)27)14-20(26)24-9-1-2-10-24/h5-8,12-13,19,23H,1-4,9-11,14H2/t19-/m0/s1
InChIKeyFUENGAMKVWQYQV-IBGZPJMESA-N
MW494.41 g/mol
LogP2.49
Rot. Bonds5

About 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide

6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 10458428) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide
PubChem CID10458428
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O)N1CCCC1
InChIInChI=1S/C21H24BrN3O4S/c22-17-7-5-16-13-18(8-6-15(16)12-17)30(28,29)23-19-4-3-11-25(21(19)27)14-20(26)24-9-1-2-10-24/h5-8,12-13,19,23H,1-4,9-11,14H2/t19-/m0/s1
InChIKeyFUENGAMKVWQYQV-IBGZPJMESA-N
XLogP2.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide (CID 10458428) is 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O)N1CCCC1.
What is the InChIKey of 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is FUENGAMKVWQYQV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c22-17-7-5-16-13-18(8-6-15(16)12-17)30(28,29)23-19-4-3-11-25(21(19)27)14-20(26)24-9-1-2-10-24/h5-8,12-13,19,23H,1-4,9-11,14H2/t19-/m0/s1.
What are the key properties of 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide?
6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 494.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 10458428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).