4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide

C24H31N3O5S2 — CID 166390091

IUPAC4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide
SMILESCOc1cc(C(=O)NC2C(CNC(=O)Cc3ccc(C)cc3)CCC23CCC3)sc1S(N)(=O)=O
InChIInChI=1S/C24H31N3O5S2/c1-15-4-6-16(7-5-15)12-20(28)26-14-17-8-11-24(9-3-10-24)21(17)27-22(29)19-13-18(32-2)23(33-19)34(25,30)31/h4-7,13,17,21H,3,8-12,14H2,1-2H3,(H,26,28)(H,27,29)(H2,25,30,31)
InChIKeyKHXOVPLUMDKFCR-UHFFFAOYSA-N
MW505.66 g/mol
LogP2.75
Rot. Bonds8

About 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide

4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide (PubChem CID 166390091) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide
PubChem CID166390091
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide
SMILESCOc1cc(C(=O)NC2C(CNC(=O)Cc3ccc(C)cc3)CCC23CCC3)sc1S(N)(=O)=O
InChIInChI=1S/C24H31N3O5S2/c1-15-4-6-16(7-5-15)12-20(28)26-14-17-8-11-24(9-3-10-24)21(17)27-22(29)19-13-18(32-2)23(33-19)34(25,30)31/h4-7,13,17,21H,3,8-12,14H2,1-2H3,(H,26,28)(H,27,29)(H2,25,30,31)
InChIKeyKHXOVPLUMDKFCR-UHFFFAOYSA-N
XLogP2.75
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide?
The IUPAC name of 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide (CID 166390091) is 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide is COc1cc(C(=O)NC2C(CNC(=O)Cc3ccc(C)cc3)CCC23CCC3)sc1S(N)(=O)=O.
What is the InChIKey of 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide?
The InChIKey is KHXOVPLUMDKFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-15-4-6-16(7-5-15)12-20(28)26-14-17-8-11-24(9-3-10-24)21(17)27-22(29)19-13-18(32-2)23(33-19)34(25,30)31/h4-7,13,17,21H,3,8-12,14H2,1-2H3,(H,26,28)(H,27,29)(H2,25,30,31).
What are the key properties of 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide?
4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide is sourced from PubChem (CID 166390091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).