US10736883, Example 339.0

C22H29N5O7S2 — CID 134543952

IUPAC(3R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine-3-sulfonamide
SMILESCC(C)S(=O)(=O)N1CCC[C@H](C1)S(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)C4=CC=CO4
InChIInChI=1S/C22H29N5O7S2/c1-15(2)36(30,31)26-12-6-8-16(14-26)35(28,29)25-22-24-23-21(19-11-7-13-34-19)27(22)20-17(32-3)9-5-10-18(20)33-4/h5,7,9-11,13,15-16H,6,8,12,14H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyLCSDVEKBGNKACZ-MRXNPFEDSA-N
MW539.60 g/mol
LogP1.70
Rot. Bonds9

About US10736883, Example 339.0

US10736883, Example 339.0 (PubChem CID 134543952) has the molecular formula C22H29N5O7S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is (3R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine-3-sulfonamide.

Molecular Properties

Compound NameUS10736883, Example 339.0
PubChem CID134543952
Molecular FormulaC22H29N5O7S2
Molecular Weight539.60 g/mol
Exact Mass539.15
IUPAC Name(3R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine-3-sulfonamide
SMILESCC(C)S(=O)(=O)N1CCC[C@H](C1)S(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)C4=CC=CO4
InChIInChI=1S/C22H29N5O7S2/c1-15(2)36(30,31)26-12-6-8-16(14-26)35(28,29)25-22-24-23-21(19-11-7-13-34-19)27(22)20-17(32-3)9-5-10-18(20)33-4/h5,7,9-11,13,15-16H,6,8,12,14H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyLCSDVEKBGNKACZ-MRXNPFEDSA-N
XLogP1.70
TPSA163.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity927

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of US10736883, Example 339.0?
The IUPAC name of US10736883, Example 339.0 (CID 134543952) is (3R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine-3-sulfonamide.
What is the SMILES notation for US10736883, Example 339.0?
The canonical SMILES for US10736883, Example 339.0 is CC(C)S(=O)(=O)N1CCC[C@H](C1)S(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)C4=CC=CO4.
What is the InChIKey of US10736883, Example 339.0?
The InChIKey is LCSDVEKBGNKACZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N5O7S2/c1-15(2)36(30,31)26-12-6-8-16(14-26)35(28,29)25-22-24-23-21(19-11-7-13-34-19)27(22)20-17(32-3)9-5-10-18(20)33-4/h5,7,9-11,13,15-16H,6,8,12,14H2,1-4H3,(H,24,25)/t16-/m1/s1.
What are the key properties of US10736883, Example 339.0?
US10736883, Example 339.0 has a molecular weight of 539.60 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US10736883, Example 339.0 is sourced from PubChem (CID 134543952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).