2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide

C33H34AsClN8O3S — CID 175111850

IUPAC2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide
SMILESO=C(CN1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)Nc1ccc([As]2NCCN2)cc1
InChIInChI=1S/C33H34AsClN8O3S/c35-29-19-36-33(41-32(29)28-21-43(30-11-5-4-10-27(28)30)47(45,46)26-8-2-1-3-9-26)40-25-7-6-18-42(20-25)22-31(44)39-24-14-12-23(13-15-24)34-37-16-17-38-34/h1-5,8-15,19,21,25,37-38H,6-7,16-18,20,22H2,(H,39,44)(H,36,40,41)/t25-/m1/s1
InChIKeyJUXWHUDNXIKQJN-RUZDIDTESA-N
MW733.13 g/mol
LogP3.39
Rot. Bonds9

About 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide

2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide (PubChem CID 175111850) has the molecular formula C33H34AsClN8O3S and a molecular weight of 733.13 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide
PubChem CID175111850
Molecular FormulaC33H34AsClN8O3S
Molecular Weight733.13 g/mol
Exact Mass732.14
IUPAC Name2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide
SMILESO=C(CN1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)Nc1ccc([As]2NCCN2)cc1
InChIInChI=1S/C33H34AsClN8O3S/c35-29-19-36-33(41-32(29)28-21-43(30-11-5-4-10-27(28)30)47(45,46)26-8-2-1-3-9-26)40-25-7-6-18-42(20-25)22-31(44)39-24-14-12-23(13-15-24)34-37-16-17-38-34/h1-5,8-15,19,21,25,37-38H,6-7,16-18,20,22H2,(H,39,44)(H,36,40,41)/t25-/m1/s1
InChIKeyJUXWHUDNXIKQJN-RUZDIDTESA-N
XLogP3.39
TPSA133.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.13
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide (CID 175111850) is 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide is O=C(CN1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)Nc1ccc([As]2NCCN2)cc1.
What is the InChIKey of 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide?
The InChIKey is JUXWHUDNXIKQJN-RUZDIDTESA-N. The full InChI is InChI=1S/C33H34AsClN8O3S/c35-29-19-36-33(41-32(29)28-21-43(30-11-5-4-10-27(28)30)47(45,46)26-8-2-1-3-9-26)40-25-7-6-18-42(20-25)22-31(44)39-24-14-12-23(13-15-24)34-37-16-17-38-34/h1-5,8-15,19,21,25,37-38H,6-7,16-18,20,22H2,(H,39,44)(H,36,40,41)/t25-/m1/s1.
What are the key properties of 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide?
2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide has a molecular weight of 733.13 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-N-[4-(1,3,2-diazarsolidin-2-yl)phenyl]acetamide is sourced from PubChem (CID 175111850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).