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

C39H40Cl2N6O8S2 — CID 91188639

IUPAC6-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
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1C[C@H]2CC1CN2C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C39H40Cl2N6O8S2/c40-28-9-5-26-17-32(11-7-24(26)15-28)56(52,53)42-34-3-1-13-44(38(34)50)22-36(48)46-20-31-19-30(46)21-47(31)37(49)23-45-14-2-4-35(39(45)51)43-57(54,55)33-12-8-25-16-29(41)10-6-27(25)18-33/h5-12,15-18,30-31,34-35,42-43H,1-4,13-14,19-23H2/t30-,31?,34+,35+/m1/s1
InChIKeyKRKHEUNXIDTKKI-AHXBRRIFSA-N
MW855.82 g/mol
LogP3.35
Rot. Bonds10

About 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

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 (PubChem CID 91188639) has the molecular formula C39H40Cl2N6O8S2 and a molecular weight of 855.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID91188639
Molecular FormulaC39H40Cl2N6O8S2
Molecular Weight855.82 g/mol
Exact Mass854.17
IUPAC Name6-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
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1C[C@H]2CC1CN2C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C39H40Cl2N6O8S2/c40-28-9-5-26-17-32(11-7-24(26)15-28)56(52,53)42-34-3-1-13-44(38(34)50)22-36(48)46-20-31-19-30(46)21-47(31)37(49)23-45-14-2-4-35(39(45)51)43-57(54,55)33-12-8-25-16-29(41)10-6-27(25)18-33/h5-12,15-18,30-31,34-35,42-43H,1-4,13-14,19-23H2/t30-,31?,34+,35+/m1/s1
InChIKeyKRKHEUNXIDTKKI-AHXBRRIFSA-N
XLogP3.35
TPSA173.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.82
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 59056894
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581417
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-[(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-[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)-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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1C[C@H]2CC1CN2C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 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?
The InChIKey is KRKHEUNXIDTKKI-AHXBRRIFSA-N. The full InChI is InChI=1S/C39H40Cl2N6O8S2/c40-28-9-5-26-17-32(11-7-24(26)15-28)56(52,53)42-34-3-1-13-44(38(34)50)22-36(48)46-20-31-19-30(46)21-47(31)37(49)23-45-14-2-4-35(39(45)51)43-57(54,55)33-12-8-25-16-29(41)10-6-27(25)18-33/h5-12,15-18,30-31,34-35,42-43H,1-4,13-14,19-23H2/t30-,31?,34+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 855.82 g/mol, XLogP of 3.35, 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-[(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 is sourced from PubChem (CID 91188639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).