2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

C30H31ClN8O3S — CID 89144008

IUPAC2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESNc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1
InChIInChI=1S/C30H31ClN8O3S/c31-26-18-34-30-36-24-12-20(16-33-17-24)4-5-21-14-23(35-29(26)38-30)6-7-27(21)37-28(40)13-19-8-10-39(11-9-19)43(41,42)25-3-1-2-22(32)15-25/h1-3,6-7,12,14-19H,4-5,8-11,13,32H2,(H,37,40)(H2,34,35,36,38)
InChIKeyXGNULQULDWTVER-UHFFFAOYSA-N
MW619.15 g/mol
LogP5.12
Rot. Bonds5

About 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (PubChem CID 89144008) has the molecular formula C30H31ClN8O3S and a molecular weight of 619.15 g/mol. Its IUPAC name is 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
PubChem CID89144008
Molecular FormulaC30H31ClN8O3S
Molecular Weight619.15 g/mol
Exact Mass618.19
IUPAC Name2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESNc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1
InChIInChI=1S/C30H31ClN8O3S/c31-26-18-34-30-36-24-12-20(16-33-17-24)4-5-21-14-23(35-29(26)38-30)6-7-27(21)37-28(40)13-19-8-10-39(11-9-19)43(41,42)25-3-1-2-22(32)15-25/h1-3,6-7,12,14-19H,4-5,8-11,13,32H2,(H,37,40)(H2,34,35,36,38)
InChIKeyXGNULQULDWTVER-UHFFFAOYSA-N
XLogP5.12
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.15
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The IUPAC name of 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (CID 89144008) is 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.
What is the SMILES notation for 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The canonical SMILES for 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is Nc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.
What is the InChIKey of 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The InChIKey is XGNULQULDWTVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O3S/c31-26-18-34-30-36-24-12-20(16-33-17-24)4-5-21-14-23(35-29(26)38-30)6-7-27(21)37-28(40)13-19-8-10-39(11-9-19)43(41,42)25-3-1-2-22(32)15-25/h1-3,6-7,12,14-19H,4-5,8-11,13,32H2,(H,37,40)(H2,34,35,36,38).
What are the key properties of 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide has a molecular weight of 619.15 g/mol, XLogP of 5.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is sourced from PubChem (CID 89144008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).