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

C26H34BrN5O4S — CID 59056961

IUPAC6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)CCCN1CC(=O)N1CCNCC1CN1CCCC1
InChIInChI=1S/C26H34BrN5O4S/c27-21-7-5-20-15-23(8-6-19(20)14-21)37(35,36)29-24-4-3-12-31(26(24)34)18-25(33)32-13-9-28-16-22(32)17-30-10-1-2-11-30/h5-8,14-15,22,24,28-29H,1-4,9-13,16-18H2/t22?,24-/m0/s1
InChIKeyRFNFMAISDBFDKB-GITCGBDTSA-N
MW592.56 g/mol
LogP1.77
Rot. Bonds7

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

6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 59056961) has the molecular formula C26H34BrN5O4S and a molecular weight of 592.56 g/mol. Its IUPAC name is 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
PubChem CID59056961
Molecular FormulaC26H34BrN5O4S
Molecular Weight592.56 g/mol
Exact Mass591.15
IUPAC Name6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)CCCN1CC(=O)N1CCNCC1CN1CCCC1
InChIInChI=1S/C26H34BrN5O4S/c27-21-7-5-20-15-23(8-6-19(20)14-21)37(35,36)29-24-4-3-12-31(26(24)34)18-25(33)32-13-9-28-16-22(32)17-30-10-1-2-11-30/h5-8,14-15,22,24,28-29H,1-4,9-13,16-18H2/t22?,24-/m0/s1
InChIKeyRFNFMAISDBFDKB-GITCGBDTSA-N
XLogP1.77
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.56
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (CID 59056961) is 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)CCCN1CC(=O)N1CCNCC1CN1CCCC1.
What is the InChIKey of 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is RFNFMAISDBFDKB-GITCGBDTSA-N. The full InChI is InChI=1S/C26H34BrN5O4S/c27-21-7-5-20-15-23(8-6-19(20)14-21)37(35,36)29-24-4-3-12-31(26(24)34)18-25(33)32-13-9-28-16-22(32)17-30-10-1-2-11-30/h5-8,14-15,22,24,28-29H,1-4,9-13,16-18H2/t22?,24-/m0/s1.
What are the key properties of 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 592.56 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 59056961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).