6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide

C29H34ClN5O6S — CID 59056934

IUPAC6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C1CC(C(=O)N2CC3CC(CN(C(=O)CN4CCC[C@H](NS(=O)(=O)c5ccc6cc(Cl)ccc6c5)C4=O)C3)C2)CN1
InChIInChI=1S/C29H34ClN5O6S/c30-23-5-3-21-10-24(6-4-20(21)9-23)42(40,41)32-25-2-1-7-33(29(25)39)17-27(37)34-13-18-8-19(14-34)16-35(15-18)28(38)22-11-26(36)31-12-22/h3-6,9-10,18-19,22,25,32H,1-2,7-8,11-17H2,(H,31,36)/t18?,19?,22?,25-/m0/s1
InChIKeyRVEBDMGGYFEJLQ-HGONMQCHSA-N
MW616.14 g/mol
LogP1.21
Rot. Bonds6

About 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-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-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 59056934) has the molecular formula C29H34ClN5O6S and a molecular weight of 616.14 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
PubChem CID59056934
Molecular FormulaC29H34ClN5O6S
Molecular Weight616.14 g/mol
Exact Mass615.19
IUPAC Name6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C1CC(C(=O)N2CC3CC(CN(C(=O)CN4CCC[C@H](NS(=O)(=O)c5ccc6cc(Cl)ccc6c5)C4=O)C3)C2)CN1
InChIInChI=1S/C29H34ClN5O6S/c30-23-5-3-21-10-24(6-4-20(21)9-23)42(40,41)32-25-2-1-7-33(29(25)39)17-27(37)34-13-18-8-19(14-34)16-35(15-18)28(38)22-11-26(36)31-12-22/h3-6,9-10,18-19,22,25,32H,1-2,7-8,11-17H2,(H,31,36)/t18?,19?,22?,25-/m0/s1
InChIKeyRVEBDMGGYFEJLQ-HGONMQCHSA-N
XLogP1.21
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-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-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (CID 59056934) is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-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-(5-oxopyrrolidine-3-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-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is O=C1CC(C(=O)N2CC3CC(CN(C(=O)CN4CCC[C@H](NS(=O)(=O)c5ccc6cc(Cl)ccc6c5)C4=O)C3)C2)CN1.
What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is RVEBDMGGYFEJLQ-HGONMQCHSA-N. The full InChI is InChI=1S/C29H34ClN5O6S/c30-23-5-3-21-10-24(6-4-20(21)9-23)42(40,41)32-25-2-1-7-33(29(25)39)17-27(37)34-13-18-8-19(14-34)16-35(15-18)28(38)22-11-26(36)31-12-22/h3-6,9-10,18-19,22,25,32H,1-2,7-8,11-17H2,(H,31,36)/t18?,19?,22?,25-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-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-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 616.14 g/mol, XLogP of 1.21, 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-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 59056934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).