10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide

C26H32N4O5S — CID 18008552

IUPAC10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide
SMILESO=C(NCCN1CCCC1)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)NCCN1CCCC1)O2
InChIInChI=1S/C26H32N4O5S/c31-25(27-11-17-29-13-1-2-14-29)19-7-5-9-21-23(19)36(33,34)24-20(8-6-10-22(24)35-21)26(32)28-12-18-30-15-3-4-16-30/h5-10H,1-4,11-18H2,(H,27,31)(H,28,32)
InChIKeyMWXBLVXRRJACJG-UHFFFAOYSA-N
MW512.63 g/mol
LogP2.28
Rot. Bonds8

About 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide

10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide (PubChem CID 18008552) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide.

Molecular Properties

Compound Name10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide
PubChem CID18008552
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide
SMILESO=C(NCCN1CCCC1)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)NCCN1CCCC1)O2
InChIInChI=1S/C26H32N4O5S/c31-25(27-11-17-29-13-1-2-14-29)19-7-5-9-21-23(19)36(33,34)24-20(8-6-10-22(24)35-21)26(32)28-12-18-30-15-3-4-16-30/h5-10H,1-4,11-18H2,(H,27,31)(H,28,32)
InChIKeyMWXBLVXRRJACJG-UHFFFAOYSA-N
XLogP2.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide?
The IUPAC name of 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide (CID 18008552) is 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide.
What is the SMILES notation for 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide?
The canonical SMILES for 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide is O=C(NCCN1CCCC1)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)NCCN1CCCC1)O2.
What is the InChIKey of 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide?
The InChIKey is MWXBLVXRRJACJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c31-25(27-11-17-29-13-1-2-14-29)19-7-5-9-21-23(19)36(33,34)24-20(8-6-10-22(24)35-21)26(32)28-12-18-30-15-3-4-16-30/h5-10H,1-4,11-18H2,(H,27,31)(H,28,32).
What are the key properties of 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide?
10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide has a molecular weight of 512.63 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-1-N,9-N-bis(2-pyrrolidin-1-ylethyl)phenoxathiine-1,9-dicarboxamide is sourced from PubChem (CID 18008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).