6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide

C41H44Cl2N6O8S2 — CID 59056587

IUPAC6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2
InChIInChI=1S/C41H44Cl2N6O8S2/c42-32-9-5-30-18-34(11-7-28(30)16-32)58(54,55)44-36-3-1-13-46(40(36)52)24-38(50)48-20-26-15-27(21-48)23-49(22-26)39(51)25-47-14-2-4-37(41(47)53)45-59(56,57)35-12-8-29-17-33(43)10-6-31(29)19-35/h5-12,16-19,26-27,36-37,44-45H,1-4,13-15,20-25H2/t26?,27?,36-,37-/m0/s1
InChIKeyQGZLHPVOCLZIHL-ZPXKHAEQSA-N
MW883.88 g/mol
LogP3.85
Rot. Bonds10

About 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 59056587) has the molecular formula C41H44Cl2N6O8S2 and a molecular weight of 883.88 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
PubChem CID59056587
Molecular FormulaC41H44Cl2N6O8S2
Molecular Weight883.88 g/mol
Exact Mass882.20
IUPAC Name6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2
InChIInChI=1S/C41H44Cl2N6O8S2/c42-32-9-5-30-18-34(11-7-28(30)16-32)58(54,55)44-36-3-1-13-46(40(36)52)24-38(50)48-20-26-15-27(21-48)23-49(22-26)39(51)25-47-14-2-4-37(41(47)53)45-59(56,57)35-12-8-29-17-33(43)10-6-31(29)19-35/h5-12,16-19,26-27,36-37,44-45H,1-4,13-15,20-25H2/t26?,27?,36-,37-/m0/s1
InChIKeyQGZLHPVOCLZIHL-ZPXKHAEQSA-N
XLogP3.85
TPSA173.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500883.88
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide with MolForge

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Related Compounds

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
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
6-chloro-N-[(3S)-1-[2-[(4R)-5-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 91188639
N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 57399315
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581375
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581417
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
6-chloro-N-[2-oxo-1-[2-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581407
6-chloro-N-[(3S)-1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056647
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 57392348
methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 59056894

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide (CID 59056587) is 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2.
What is the InChIKey of 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is QGZLHPVOCLZIHL-ZPXKHAEQSA-N. The full InChI is InChI=1S/C41H44Cl2N6O8S2/c42-32-9-5-30-18-34(11-7-28(30)16-32)58(54,55)44-36-3-1-13-46(40(36)52)24-38(50)48-20-26-15-27(21-48)23-49(22-26)39(51)25-47-14-2-4-37(41(47)53)45-59(56,57)35-12-8-29-17-33(43)10-6-31(29)19-35/h5-12,16-19,26-27,36-37,44-45H,1-4,13-15,20-25H2/t26?,27?,36-,37-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 883.88 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 59056587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).