(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide

C24H28BrNO5S — CID 110166279

IUPAC(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
SMILESCCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NS(=O)(=O)c3cccc(Br)c3)ccc1OC2(C)C
InChIInChI=1S/C24H28BrNO5S/c1-4-6-17-10-11-20-22(30-17)19-13-15(9-12-21(19)31-24(20,2)3)23(27)26-32(28,29)18-8-5-7-16(25)14-18/h5,7-9,12-14,17,20,22H,4,6,10-11H2,1-3H3,(H,26,27)/t17-,20-,22+/m1/s1
InChIKeyPZLAVVHMJMLSAL-ZNLUXHQJSA-N
MW522.46 g/mol
LogP5.38
Rot. Bonds5

About (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide

(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide (PubChem CID 110166279) has the molecular formula C24H28BrNO5S and a molecular weight of 522.46 g/mol. Its IUPAC name is (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide.

Molecular Properties

Compound Name(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
PubChem CID110166279
Molecular FormulaC24H28BrNO5S
Molecular Weight522.46 g/mol
Exact Mass521.09
IUPAC Name(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
SMILESCCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NS(=O)(=O)c3cccc(Br)c3)ccc1OC2(C)C
InChIInChI=1S/C24H28BrNO5S/c1-4-6-17-10-11-20-22(30-17)19-13-15(9-12-21(19)31-24(20,2)3)23(27)26-32(28,29)18-8-5-7-16(25)14-18/h5,7-9,12-14,17,20,22H,4,6,10-11H2,1-3H3,(H,26,27)/t17-,20-,22+/m1/s1
InChIKeyPZLAVVHMJMLSAL-ZNLUXHQJSA-N
XLogP5.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The IUPAC name of (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide (CID 110166279) is (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide.
What is the SMILES notation for (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The canonical SMILES for (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide is CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)NS(=O)(=O)c3cccc(Br)c3)ccc1OC2(C)C.
What is the InChIKey of (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The InChIKey is PZLAVVHMJMLSAL-ZNLUXHQJSA-N. The full InChI is InChI=1S/C24H28BrNO5S/c1-4-6-17-10-11-20-22(30-17)19-13-15(9-12-21(19)31-24(20,2)3)23(27)26-32(28,29)18-8-5-7-16(25)14-18/h5,7-9,12-14,17,20,22H,4,6,10-11H2,1-3H3,(H,26,27)/t17-,20-,22+/m1/s1.
What are the key properties of (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide has a molecular weight of 522.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide is sourced from PubChem (CID 110166279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).