CID 139192072

C24H24Br2N2O3S — CID 139192072

IUPAC—
SMILESCCCN1C(=O)[C@]2(SC[C@H](O)[C@]23C(=O)N(CCC)c2cc(Br)ccc23)c2ccc(Br)cc21
InChIInChI=1S/C24H24Br2N2O3S/c1-3-9-27-18-11-14(25)5-7-16(18)23(21(27)30)20(29)13-32-24(23)17-8-6-15(26)12-19(17)28(10-4-2)22(24)31/h5-8,11-12,20,29H,3-4,9-10,13H2,1-2H3/t20-,23+,24+/m0/s1
InChIKeyRCJWYGNVSMPTMV-TUACAJSNSA-N
MW580.34 g/mol
LogP4.97
Rot. Bonds4

About CID 139192072

CID 139192072 (PubChem CID 139192072) has the molecular formula C24H24Br2N2O3S and a molecular weight of 580.34 g/mol.

Molecular Properties

Compound NameCID 139192072
PubChem CID139192072
Molecular FormulaC24H24Br2N2O3S
Molecular Weight580.34 g/mol
Exact Mass577.99
IUPAC Name—
SMILESCCCN1C(=O)[C@]2(SC[C@H](O)[C@]23C(=O)N(CCC)c2cc(Br)ccc23)c2ccc(Br)cc21
InChIInChI=1S/C24H24Br2N2O3S/c1-3-9-27-18-11-14(25)5-7-16(18)23(21(27)30)20(29)13-32-24(23)17-8-6-15(26)12-19(17)28(10-4-2)22(24)31/h5-8,11-12,20,29H,3-4,9-10,13H2,1-2H3/t20-,23+,24+/m0/s1
InChIKeyRCJWYGNVSMPTMV-TUACAJSNSA-N
XLogP4.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 139192072?
The IUPAC name of CID 139192072 (CID 139192072) is not available.
What is the SMILES notation for CID 139192072?
The canonical SMILES for CID 139192072 is CCCN1C(=O)[C@]2(SC[C@H](O)[C@]23C(=O)N(CCC)c2cc(Br)ccc23)c2ccc(Br)cc21.
What is the InChIKey of CID 139192072?
The InChIKey is RCJWYGNVSMPTMV-TUACAJSNSA-N. The full InChI is InChI=1S/C24H24Br2N2O3S/c1-3-9-27-18-11-14(25)5-7-16(18)23(21(27)30)20(29)13-32-24(23)17-8-6-15(26)12-19(17)28(10-4-2)22(24)31/h5-8,11-12,20,29H,3-4,9-10,13H2,1-2H3/t20-,23+,24+/m0/s1.
What are the key properties of CID 139192072?
CID 139192072 has a molecular weight of 580.34 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139192072 is sourced from PubChem (CID 139192072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).