6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide

C30H38ClN5O5S — CID 57394177

About 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 57394177) has the molecular formula C30H38ClN5O5S and a molecular weight of 616.18 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 57394177
• Molecular Formula: C30H38ClN5O5S
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.23
• IUPAC Name: 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
• SMILES: O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)CN(C(=O)C1CCNCC1)C2
• InChI: InChI=1S/C30H38ClN5O5S/c31-25-5-3-24-14-26(6-4-23(24)13-25)42(40,41)33-27-2-1-11-34(30(27)39)19-28(37)35-15-20-12-21(16-35)18-36(17-20)29(38)22-7-9-32-10-8-22/h3-6,13-14,20-22,27,32-33H,1-2,7-12,15-19H2/t20?,21?,27-/m0/s1
• InChIKey: NZRHDVMONPQDTQ-HTLZXYJSSA-N
• XLogP: 2.07
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (CID 57394177) is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)CN(C(=O)C1CCNCC1)C2.

What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is NZRHDVMONPQDTQ-HTLZXYJSSA-N. The full InChI is InChI=1S/C30H38ClN5O5S/c31-25-5-3-24-14-26(6-4-23(24)13-25)42(40,41)33-27-2-1-11-34(30(27)39)19-28(37)35-15-20-12-21(16-35)18-36(17-20)29(38)22-7-9-32-10-8-22/h3-6,13-14,20-22,27,32-33H,1-2,7-12,15-19H2/t20?,21?,27-/m0/s1.

What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?

6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 616.18 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 57394177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).